prompt string | completion string | split string | pair_id string | ranking_query_id string | ranking_member_index int64 | ranking_candidate_row_count int64 | ranking_candidate_parent_count int64 | retrieval_parent_rank int64 | retrieval_parent_context_index int64 | retrieval_parent_context_count int64 | task_id string | source_id string | retrieval_strategy string | query_record_id string | retrieval_record_id string | query_benchmark_row_id string | retrieval_benchmark_row_id string | query_molecule_identity_key string | retrieval_molecule_identity_key string | query_smiles string | retrieval_smiles string | query_condition_group string | retrieval_condition_group string | query_condition_scope string | retrieval_condition_scope string | query_condition_atoms list | retrieval_condition_atoms list | candidate_context_relation string | query_source_record_count int64 | retrieval_source_record_count int64 | query_agreement_fraction float64 | retrieval_agreement_fraction float64 | query_gold_Y int64 | retrieval_gold_Y int64 | ranking_balance_label string | query_geometry_value float64 | retrieval_geometry_value float64 | absolute_geometry_difference float64 | calibration_sample_standard_deviation float64 | target_distribution dict | canonical_endpoint_key string | assay_concept string | measurement_kind string | metadata dict | absolute_canonical_value_difference float64 | standardized_canonical_value_difference float64 | sd_logistic_similarity float64 | target_train_sample_standard_deviation float64 | target_a float64 | target_b float64 | label_mode string | binary_label int64 | is_decisive bool | morgan_tanimoto_similarity float64 | graph_a_position int64 | graph_b_position int64 | graph_offset int64 | representation string | pair_bucket_key string | query_parent_id string | retrieval_parent_id string | query_scaffold string | retrieval_scaffold string | query_evidence dict | retrieval_evidence dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>NS(=O)(=O)CCCN1CCN(CCO)CC1</SMILES>
Measured value: 64.9 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>
Would Molecule B have a similar measured va... | (B) | train | 0d75e27a8a066852ba95ccf5c5c527b838b82d145357272a67a029f9bf00eb0e | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:f69cd58cf3551627e0139168f4371838a5b0a071a80a8857bcde5288417dbfd8 | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:f69cd58cf3551627e0139168f4371838a5b0a071a80a8857bcde5288417dbfd8 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | PAZJAFIMOLFWJL-UHFFFAOYSA-N | NNC(=O)c1ccncc1 | NS(=O)(=O)CCCN1CCN(CCO)CC1 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 1 | null | null | null | null | near | 74 | 64.9 | 9.1 | 23.31988 | {
"nontransfer": 0.8586958039486234,
"transfer": 0.14130419605137656
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 9.1 | 0.390225 | 0.141304 | 23.31988 | 0.141304 | 0.858696 | mixed_continuous | 0 | true | 0.095238 | 13 | 31 | 29 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | PAZJAFIMOLFWJL-UHFFFAOYSA-N | c1ccncc1 | C1CNCCN1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "64.9",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 64.9,
"aggregate_max": 64.9,
"aggregate_q1": 64.9,
"aggregate_q3": 64.9
... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1</SMILES>
Measured value: 78 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>
Would Molecule B have a similar measured va... | (A) | train | 30e4076cff11787ecc61f4af128f1bcc370ff43121201407a88f0f7e394e04a3 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:d0be56ba6471139df23e689860c92e550f29f7d2b3bd71c59bb932ec32739f8c | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:d0be56ba6471139df23e689860c92e550f29f7d2b3bd71c59bb932ec32739f8c | QRXWMOHMRWLFEY-UHFFFAOYSA-N | LUKBXSAWLPMMSZ-UHFFFAOYSA-N | NNC(=O)c1ccncc1 | Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 3 | null | null | null | null | near | 74 | 78 | 4 | 23.31988 | {
"nontransfer": 0.07113059091714913,
"transfer": 0.9288694090828509
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 4 | 0.171527 | 0.928869 | 23.31988 | 0.928869 | 0.071131 | mixed_continuous | 1 | true | 0.111111 | 17 | 31 | 33 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | LUKBXSAWLPMMSZ-UHFFFAOYSA-N | c1ccncc1 | C(=Cc1ccccc1)c1ccccc1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "78",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 3,
"deduplicated_source_record_count": 3,
"aggregate_min": 76,
"aggregate_max": 92,
"aggregate_q1": 77,
"aggregate_q3": 85
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>CCC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C</SMILES>
Measured value: 66.1... | (B) | train | b6d4f6207bb587b9c01929f09f085fa24237a77b33c8f9c4cc435329dd90472d | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:73b906f992f08a319f196b10c8b833f1874ed65567d9002a8fd989b1d63f5dbe | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:73b906f992f08a319f196b10c8b833f1874ed65567d9002a8fd989b1d63f5dbe | QRXWMOHMRWLFEY-UHFFFAOYSA-N | UQCSETXJXJTMKO-HLRZJIOYSA-N | NNC(=O)c1ccncc1 | CCC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 1 | null | null | null | null | near | 74 | 66.1 | 7.9 | 23.31988 | {
"nontransfer": 0.6846738177693406,
"transfer": 0.3153261822306595
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 7.9 | 0.338767 | 0.315326 | 23.31988 | 0.315326 | 0.684674 | mixed_continuous | 0 | true | 0.081633 | 30 | 31 | 46 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | UQCSETXJXJTMKO-HLRZJIOYSA-N | c1ccncc1 | O=C1COC(=O)CNC(=O)COC(=O)CNC(=O)COC(=O)CN1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "66.1",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 66.1,
"aggregate_max": 66.1,
"aggregate_q1": 66.1,
"aggregate_q3": 66.1
... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21</SMILES>
Measured value: 0.085 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>
Would Molecule B have a sim... | (B) | train | 4bf0d4ee6c588c326c0effa4efe26fe25510c4f7497be05bf13f5468e171c03b | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:586e586c8b904cda03bfc1884fcecd60a255a78c9e3911642205012405826c32 | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:586e586c8b904cda03bfc1884fcecd60a255a78c9e3911642205012405826c32 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | IDYZIJYBMGIQMJ-UHFFFAOYSA-N | NNC(=O)c1ccncc1 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 1 | null | null | null | null | far | 74 | 0.085 | 73.915 | 23.31988 | {
"nontransfer": 1,
"transfer": 1.1881099056276132e-25
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 73.915 | 3.169613 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.112903 | 32 | 31 | 1 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | IDYZIJYBMGIQMJ-UHFFFAOYSA-N | c1ccncc1 | O=c1cc[nH]c2nc(N3CCNCC3)ccc12 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "0.085",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.085,
"aggregate_max": 0.085,
"aggregate_q1": 0.085,
"aggregate_q3": 0... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12</SMILES>
Measured value: 47 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</S... | (B) | train | 4af979308fce469b75d9837763212aff9f59a090018e73af815455f7bcc4b10e | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:d49b1526f3dc9b48aebb058c4060cdadee6e18106074ac8764b7d9e9a7c2252b | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:d49b1526f3dc9b48aebb058c4060cdadee6e18106074ac8764b7d9e9a7c2252b | QRXWMOHMRWLFEY-UHFFFAOYSA-N | MYXNWGACZJSMBT-VJXVFPJBSA-N | NNC(=O)c1ccncc1 | O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 2 | null | null | null | null | far | 74 | 47 | 27 | 23.31988 | {
"nontransfer": 0.9999999645877514,
"transfer": 3.541224854478374e-8
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 27 | 1.15781 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.09375 | 33 | 31 | 2 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | MYXNWGACZJSMBT-VJXVFPJBSA-N | c1ccncc1 | O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "47",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 37,
"aggregate_max": 57,
"aggregate_q1": 42,
"aggregate_q3": 52
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O</SMILES>
Measured value: 0.004 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>
Would ... | (B) | train | 53842b4aa6b705cba51dadfb39d48dac8dcde5d288c9c39b55e1833e332c9968 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:dcf0b4c392cdbba1c2e5d48d5ec78cc5eb8d5f10f729e8e3fb01f90924c8f6fc | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:dcf0b4c392cdbba1c2e5d48d5ec78cc5eb8d5f10f729e8e3fb01f90924c8f6fc | QRXWMOHMRWLFEY-UHFFFAOYSA-N | AVKUERGKIZMTKX-NJBDSQKTSA-N | NNC(=O)c1ccncc1 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 1 | null | null | null | null | far | 74 | 0.004 | 73.996 | 23.31988 | {
"nontransfer": 1,
"transfer": 1.1083751407486277e-25
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 73.996 | 3.173087 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.137931 | 34 | 31 | 3 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | AVKUERGKIZMTKX-NJBDSQKTSA-N | c1ccncc1 | O=C(Cc1ccccc1)NC1C(=O)N2CCSC12 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "0.004",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.004,
"aggregate_max": 0.004,
"aggregate_q1": 0.004,
"aggregate_q3": 0... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C</SMILES>
Measured value: 2.7 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>
Would Mo... | (B) | train | 3c10005f6bc4e425923897d311446c08571f1feed8046dce30832836692b6bf6 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:76deb32accdca3aba89ee6d726214b3c0a41d86cf1a8cf5164b3b56cdfd6b046 | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:76deb32accdca3aba89ee6d726214b3c0a41d86cf1a8cf5164b3b56cdfd6b046 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | JFVZFKDSXNQEJW-CQSZACIVSA-N | NNC(=O)c1ccncc1 | CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 2 | null | null | null | null | far | 74 | 2.7 | 71.3 | 23.31988 | {
"nontransfer": 1,
"transfer": 1.1190725558020454e-24
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 71.3 | 3.057477 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.136364 | 35 | 31 | 4 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | JFVZFKDSXNQEJW-CQSZACIVSA-N | c1ccncc1 | c1ncc2nc[nH]c2n1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "2.7",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 2.7,
"aggregate_max": 2.7,
"aggregate_q1": 2.7,
"aggregate_q3": 2.7
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O</SMILES>
Measured value: 0.14 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>
Woul... | (B) | train | fadcf4c79506f39e9c0d89dd5300f5af843f3d8cf2c2d1fdf2c434c93ac9746a | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:a75dbf771172caef94300c6e5bc41325bbedbc72e65a6ad41652747cb6ffa6e7 | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:a75dbf771172caef94300c6e5bc41325bbedbc72e65a6ad41652747cb6ffa6e7 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | CWVRJTMFETXNAD-JUHZACGLSA-N | NNC(=O)c1ccncc1 | O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 1 | null | null | null | null | far | 74 | 0.14 | 73.86 | 23.31988 | {
"nontransfer": 1,
"transfer": 1.2454959241139634e-25
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 73.86 | 3.167255 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.1 | 36 | 31 | 5 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | CWVRJTMFETXNAD-JUHZACGLSA-N | c1ccncc1 | O=C(C=Cc1ccccc1)OC1CCCCC1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "0.14",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.14,
"aggregate_max": 0.14,
"aggregate_q1": 0.14,
"aggregate_q3": 0.14
... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H]([C@H](O)CO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1</SMILES>
Measured value: 1.3 ... | (B) | train | 5d2ff5492865e628746ee8d49820acd074fed033367ac852e41a553600c477da | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:d443602f62198506b049dd28761122f1918a48eefadcb95f78a2018ad3a69737 | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:d443602f62198506b049dd28761122f1918a48eefadcb95f78a2018ad3a69737 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | GVKXFVCXBFGBCD-QKDMMWSPSA-N | NNC(=O)c1ccncc1 | COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H]([C@H](O)CO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 3 | null | null | null | null | far | 74 | 1.3 | 72.7 | 23.31988 | {
"nontransfer": 1,
"transfer": 3.368249224743047e-25
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 72.7 | 3.117512 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.102273 | 37 | 31 | 6 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | GVKXFVCXBFGBCD-QKDMMWSPSA-N | c1ccncc1 | c1ccc(C2CCC3c4ccc(OC5COCCO5)cc4OC23c2ccccc2)cc1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "1.3",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 3,
"deduplicated_source_record_count": 3,
"aggregate_min": 0.5,
"aggregate_max": 1.9,
"aggregate_q1": 0.9,
"aggregate_q3": 1.6
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1</SMILES>
Measured value: 24 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>... | (B) | train | 5ddaaa825ae5ec87c1c8d5239506d7665f4e3ed2570b4ea965878429a21ff75a | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:9a7f85df268270989c36503b53111c3a03fc0b3442bc6583a42b388f17dd429c | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:9a7f85df268270989c36503b53111c3a03fc0b3442bc6583a42b388f17dd429c | QRXWMOHMRWLFEY-UHFFFAOYSA-N | YMARZQAQMVYCKC-OEMFJLHTSA-N | NNC(=O)c1ccncc1 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 1 | null | null | null | null | far | 74 | 24 | 50 | 23.31988 | {
"nontransfer": 0.9999999999999999,
"transfer": 9.603041252461744e-17
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 50 | 2.144093 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.12 | 38 | 31 | 7 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | YMARZQAQMVYCKC-OEMFJLHTSA-N | c1ccncc1 | O=C(NC(CCNS(=O)(=O)c1ccccc1)Cc1ccccc1)OC1CCOC1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "24",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 24,
"aggregate_max": 24,
"aggregate_q1": 24,
"aggregate_q3": 24
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>CO[C@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)C(C)C</SMILES>
Measured value: 32 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>
Would Molecule ... | (B) | train | c5512b781a7bf8f920540a2f2535e1785bd7e8041a83ae823b8302e408e53ea5 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:fffcfaf709c797f4d47bef3116eb220f97297ed4152b6a04256e049e9576c573 | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:fffcfaf709c797f4d47bef3116eb220f97297ed4152b6a04256e049e9576c573 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | LMFKRLGHEKVMNT-UJDVCPFMSA-N | NNC(=O)c1ccncc1 | CO[C@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)C(C)C | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 2 | null | null | null | null | far | 74 | 32 | 42 | 23.31988 | {
"nontransfer": 0.9999999999999083,
"transfer": 9.165287444897813e-14
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 42 | 1.801038 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.096774 | 39 | 31 | 8 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | LMFKRLGHEKVMNT-UJDVCPFMSA-N | c1ccncc1 | C1=CC2CCCN2C1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "32",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 32,
"aggregate_max": 32,
"aggregate_q1": 32,
"aggregate_q3": 32
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC/C2=C/CN(C)CC[C@@H](OC1=O)C2=O</SMILES>
Measured value: 40 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>
Would ... | (B) | train | 4702ef0defb48a5e101442915a0f477f37804ec214f95345b3c529e1575001c8 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:6131b99d5c90b73832d8d4c526b37baa24a7417e0f5c5d354236c8a199227845 | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:6131b99d5c90b73832d8d4c526b37baa24a7417e0f5c5d354236c8a199227845 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | HPDHKHMHQGCNPE-QLJRNOHWSA-N | NNC(=O)c1ccncc1 | C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC/C2=C/CN(C)CC[C@@H](OC1=O)C2=O | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 3 | null | null | null | null | far | 74 | 40 | 34 | 23.31988 | {
"nontransfer": 0.9999999999125251,
"transfer": 8.747488606146942e-11
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 34 | 1.457983 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.057971 | 40 | 31 | 9 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | HPDHKHMHQGCNPE-QLJRNOHWSA-N | c1ccncc1 | C=C1CCCC(=O)OCC2=CCNCCC(OC1=O)C2=O | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "40",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 3,
"deduplicated_source_record_count": 3,
"aggregate_min": 40,
"aggregate_max": 61,
"aggregate_q1": 40,
"aggregate_q3": 50.5
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O</SMILES>
Measured value: 4 %
Molecule B
<SMILE... | (B) | train | 350f5301b613d8cebb5f548ad1f52dc13b913391947024471d0e6b2ad4899504 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:f88650df8aa6c000ea1f3aeb6ec18cca6281d461a087764afa745323a48742c0 | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:f88650df8aa6c000ea1f3aeb6ec18cca6281d461a087764afa745323a48742c0 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | DVGGLGXQSFURLP-VWMSDXGPSA-N | NNC(=O)c1ccncc1 | O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 2 | null | null | null | null | far | 74 | 4 | 70 | 23.31988 | {
"nontransfer": 1,
"transfer": 3.412444177749573e-24
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 70 | 3.001731 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.090909 | 41 | 31 | 10 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | DVGGLGXQSFURLP-VWMSDXGPSA-N | c1ccncc1 | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "4",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 1,
"aggregate_max": 7,
"aggregate_q1": 2.5,
"aggregate_q3": 5.5
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12</SMILES>
Measured value: 13 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>
... | (B) | train | 6582ab9d693f8e6ebcde4d6da0a19adc0981edd0893c15d4424575b278dbeea3 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:71b9f77735f374de796e7545ea109aec3ad195b0a0c0e00af16e813ca750bf08 | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:71b9f77735f374de796e7545ea109aec3ad195b0a0c0e00af16e813ca750bf08 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | HRSGCYGUWHGOPY-MNFOOTCESA-N | NNC(=O)c1ccncc1 | CC=C(C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 3 | null | null | null | null | far | 74 | 13 | 61 | 23.31988 | {
"nontransfer": 1,
"transfer": 7.678387280649189e-21
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 61 | 2.615794 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.088235 | 42 | 31 | 11 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | HRSGCYGUWHGOPY-MNFOOTCESA-N | c1ccncc1 | C1=CC2CCCN2C1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "13",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 3,
"deduplicated_source_record_count": 3,
"aggregate_min": 13,
"aggregate_max": 85,
"aggregate_q1": 13,
"aggregate_q3": 49
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</SMILES>
Measured value: 0.56 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMIL... | (B) | train | 893fe131428dd63b41462786fd519238fb4313b32fec48e8df0807eb2ac29788 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:22e260920caa05b0b42cd624b219a0c3ce760c69b3983cac9a8c826f8b5ef8a7 | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:22e260920caa05b0b42cd624b219a0c3ce760c69b3983cac9a8c826f8b5ef8a7 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | DUAGQYUORDTXOR-GPQRQXLASA-N | NNC(=O)c1ccncc1 | C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 1 | null | null | null | null | far | 74 | 0.56 | 73.44 | 23.31988 | {
"nontransfer": 1,
"transfer": 1.7855767348513235e-25
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 73.44 | 3.149244 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.078125 | 43 | 31 | 12 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | DUAGQYUORDTXOR-GPQRQXLASA-N | c1ccncc1 | O=C1OCC=C2CC(OC3CCCCO3)OC=C12 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "0.56",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.56,
"aggregate_max": 0.56,
"aggregate_q1": 0.56,
"aggregate_q3": 0.56
... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C</SMILES>
Measured value: 0.051 %
Molecule B
<SMILES>NNC(=O)c1ccncc1<... | (B) | train | dc9a8013e026f7630bd5ede45b121e25307421b30bfd33e3fe728bbfe416e380 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:6b0e5da015b4b9965f3111732879743a5f0c5d208b75a26794fb5ecdfd21a021 | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:6b0e5da015b4b9965f3111732879743a5f0c5d208b75a26794fb5ecdfd21a021 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | ZEMIJUDPLILVNQ-ZXFNITATSA-N | NNC(=O)c1ccncc1 | CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 1 | null | null | null | null | far | 74 | 0.051 | 73.949 | 23.31988 | {
"nontransfer": 1,
"transfer": 1.1539652562948327e-25
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 73.949 | 3.171071 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.128571 | 44 | 31 | 13 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | ZEMIJUDPLILVNQ-ZXFNITATSA-N | c1ccncc1 | O=C(Cc1ccccc1)NC1C(=O)N2CCSC12 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "0.051",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.051,
"aggregate_max": 0.051,
"aggregate_q1": 0.051,
"aggregate_q3": 0... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O</SMILES>
Measured value: 2.63 %
Molecule B
<SMILES>NNC(=... | (B) | train | eb25e8617a709dca6105d55615358321e8b761e74c663cb4bc3ae9f3a1bf5b62 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:182100fe9185056b641c579804a1a87f5a94e8d632b4fb6158f19b2075531755 | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:182100fe9185056b641c579804a1a87f5a94e8d632b4fb6158f19b2075531755 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | JNNGEAWILNVFFD-CDJYTOATSA-N | NNC(=O)c1ccncc1 | C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 1 | null | null | null | null | far | 74 | 2.63 | 71.37 | 23.31988 | {
"nontransfer": 1,
"transfer": 1.053866365001233e-24
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 71.37 | 3.060479 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.095238 | 45 | 31 | 14 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | JNNGEAWILNVFFD-CDJYTOATSA-N | c1ccncc1 | C1=CC2CCCC2C(OC2CCCCO2)O1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "2.63",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.63,
"aggregate_max": 2.63,
"aggregate_q1": 2.63,
"aggregate_q3": 2.63
... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12</SMILES>
Measured value: 4 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SM... | (B) | train | 4d610d8aeecf433ed8dd35b06478899cdb5bbfcd02410a81eba3c4a265c8ba1d | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:ad4bcdc0a4715b5416851ae51d3c3d6ff5d7df59e322d7a23e7e90378594972a | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:ad4bcdc0a4715b5416851ae51d3c3d6ff5d7df59e322d7a23e7e90378594972a | QRXWMOHMRWLFEY-UHFFFAOYSA-N | JPUKWEQWGBDDQB-DTGCRPNFSA-N | NNC(=O)c1ccncc1 | O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 1 | null | null | null | null | far | 74 | 4 | 70 | 23.31988 | {
"nontransfer": 1,
"transfer": 3.412444177749573e-24
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 70 | 3.001731 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.090909 | 46 | 31 | 15 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | JPUKWEQWGBDDQB-DTGCRPNFSA-N | c1ccncc1 | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "4",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 4,
"aggregate_max": 4,
"aggregate_q1": 4,
"aggregate_q3": 4
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>N#Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1</SMILES>
Measured value: 7.21 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>
Would Molecule B have a similar m... | (B) | train | 18e797e2acbf1bb199acfa41d5de894b9c871fb007180e6a610bd31fb7fd8635 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:9732fa0b57edb000b4a579e8a0a6cfdbff894fd05d6569d16e8a3bee29b69fe6 | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:9732fa0b57edb000b4a579e8a0a6cfdbff894fd05d6569d16e8a3bee29b69fe6 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | HMZQULPVMKITSP-UHFFFAOYSA-N | NNC(=O)c1ccncc1 | N#Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 2 | null | null | null | null | far | 74 | 7.21 | 66.79 | 23.31988 | {
"nontransfer": 1,
"transfer": 5.354083568738885e-23
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 66.79 | 2.86408 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.066667 | 0 | 31 | 16 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | HMZQULPVMKITSP-UHFFFAOYSA-N | c1ccncc1 | c1ccc(-c2cncc(C3CC4CCC3N4)c2)cc1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "7.21",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 1.72,
"aggregate_max": 12.7,
"aggregate_q1": 4.465,
"aggregate_q3": 9.95... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>[Se]</SMILES>
Measured value: 22 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>
Would Molecule B have a similar measured value under these assay co... | (B) | train | 5018a3eefb6df8f02fb03686bfec6f3c552afda7f3d16bf03f36bc3e0a19cd12 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:31abc4f382aff059a7e1ffb7a1089e8c9f9bd6fc3388eaa728a60f83a2399e8d | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:31abc4f382aff059a7e1ffb7a1089e8c9f9bd6fc3388eaa728a60f83a2399e8d | QRXWMOHMRWLFEY-UHFFFAOYSA-N | BUGBHKTXTAQXES-UHFFFAOYSA-N | NNC(=O)c1ccncc1 | [Se] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 1 | null | null | null | null | far | 74 | 22 | 52 | 23.31988 | {
"nontransfer": 1,
"transfer": 1.72772441571532e-17
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 52 | 2.229857 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0 | 1 | 31 | 17 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | BUGBHKTXTAQXES-UHFFFAOYSA-N | c1ccncc1 | parent:BUGBHKTXTAQXES-UHFFFAOYSA-N | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "22",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 22,
"aggregate_max": 22,
"aggregate_q1": 22,
"aggregate_q3": 22
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>CCCCCC=CC[C@@H](O)/C=C/C=C/C=C[C@@H](O)CCCC(=O)O</SMILES>
Measured value: 11 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>
Would Molecule B have a... | (B) | train | 9bbb415dad308fa8a17590ca0ce6022ca04bf15bbd942cae137cea2afc3da10b | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:fdbb882cfca0620012b9263559ad8975ff9cdf5d97ee285cab8bdf032e744e0d | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:fdbb882cfca0620012b9263559ad8975ff9cdf5d97ee285cab8bdf032e744e0d | QRXWMOHMRWLFEY-UHFFFAOYSA-N | VNYSSYRCGWBHLG-XZARRXSNSA-N | NNC(=O)c1ccncc1 | CCCCCC=CC[C@@H](O)/C=C/C=C/C=C[C@@H](O)CCCC(=O)O | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 1 | null | null | null | null | far | 74 | 11 | 63 | 23.31988 | {
"nontransfer": 1,
"transfer": 1.3814516494651726e-21
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 63 | 2.701558 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.075472 | 2 | 31 | 18 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | VNYSSYRCGWBHLG-XZARRXSNSA-N | c1ccncc1 | parent:VNYSSYRCGWBHLG-XZARRXSNSA-N | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "11",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 11,
"aggregate_max": 11,
"aggregate_q1": 11,
"aggregate_q3": 11
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>O[As](O)O</SMILES>
Measured value: 62.1 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>
Would Molecule B have a similar measured value under these a... | (B) | train | 7fa108000f748974b857f7785bc0527bbc772c3a7a8a2563960260c821129fef | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:dab188878a446c08f31216a78a79adba19e1070b76cde8237023deb65f6550f4 | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:dab188878a446c08f31216a78a79adba19e1070b76cde8237023deb65f6550f4 | QRXWMOHMRWLFEY-UHFFFAOYSA-N | GCPXMJHSNVMWNM-UHFFFAOYSA-N | NNC(=O)c1ccncc1 | O[As](O)O | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 1 | null | null | null | null | far | 74 | 62.1 | 11.9 | 23.31988 | {
"nontransfer": 0.9853113744180025,
"transfer": 0.014688625581997456
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 11.9 | 0.510294 | 0.014689 | 23.31988 | 0.014689 | 0.985311 | mixed_continuous | 0 | true | 0.041667 | 3 | 31 | 19 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | GCPXMJHSNVMWNM-UHFFFAOYSA-N | c1ccncc1 | parent:GCPXMJHSNVMWNM-UHFFFAOYSA-N | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "62.1",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 62.1,
"aggregate_max": 62.1,
"aggregate_q1": 62.1,
"aggregate_q3": 62.1
... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4</SMILES>
Measured value: 42.5 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>
Wou... | (B) | train | 6b0cc625e05862ada12f2afb183b737c653c2a548e9cadc2aeb7a22c311bf0a6 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:208fa672aa72a21208096a4952916a18dd81118e1501097461503ee717e0016d | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:208fa672aa72a21208096a4952916a18dd81118e1501097461503ee717e0016d | QRXWMOHMRWLFEY-UHFFFAOYSA-N | BLUAFEHZUWYNDE-NNWCWBAJSA-N | NNC(=O)c1ccncc1 | C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 2 | null | null | null | null | far | 74 | 42.5 | 31.5 | 23.31988 | {
"nontransfer": 0.9999999992534631,
"transfer": 7.465369189666185e-10
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 31.5 | 1.350779 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.035088 | 4 | 31 | 20 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | BLUAFEHZUWYNDE-NNWCWBAJSA-N | c1ccncc1 | O=C1CC2CCCC3CCC4OOC32C(O1)O4 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "42.5",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 25,
"aggregate_max": 60,
"aggregate_q1": 33.75,
"aggregate_q3": 51.25
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1</SMILES>
Measured value: 0.7 %
Molecule B
<SMILES>NNC(=O)c1ccncc1</SMILES>
Would Molecule B have a similar me... | (B) | train | 8c41f3c74ff2e03fad5e2cf4296f8a2791336f93d68025a64636ef89a9b46f38 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:7ea56036557301972661cef1d26d57cd25d0aee3dd57921519bc8c20c59c1f6b | bioavailability_ma:030540286226188e3028cd1960452a3da38c474287e7d7d897becc2bff4c5d58 | bioavailability_ma:7ea56036557301972661cef1d26d57cd25d0aee3dd57921519bc8c20c59c1f6b | QRXWMOHMRWLFEY-UHFFFAOYSA-N | XUFQPHANEAPEMJ-UHFFFAOYSA-N | NNC(=O)c1ccncc1 | NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 2 | 1 | null | null | null | null | far | 74 | 0.7 | 73.3 | 23.31988 | {
"nontransfer": 1,
"transfer": 2.0133715213609898e-25
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 73.3 | 3.143241 | 0 | 23.31988 | 0 | 1 | mixed_continuous | 0 | true | 0.125 | 5 | 31 | 21 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | QRXWMOHMRWLFEY-UHFFFAOYSA-N | XUFQPHANEAPEMJ-UHFFFAOYSA-N | c1ccncc1 | c1cscn1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "74",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 58,
"aggregate_max": 90,
"aggregate_q1": 66,
"aggregate_q3": 82
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "0.7",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.7,
"aggregate_max": 0.7,
"aggregate_q1": 0.7,
"aggregate_q3": 0.7
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C</SMILES>
Measured value: 8.8 %
Molecule B
<SMILES>O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@... | (A) | train | f7c22294ef7e6c001680957a39c7cd02b0746d80b64881ba7fffefef0ace73f5 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:1f5185822df534a926ce5a327008e19478ac67bf6e894f5c1ded792d32c252f1 | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:1f5185822df534a926ce5a327008e19478ac67bf6e894f5c1ded792d32c252f1 | IMQLKJBTEOYOSI-GPIVLXJGSA-N | WOZSCQDILHKSGG-UHFFFAOYSA-N | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 1 | 3 | null | null | null | null | near | 5 | 8.8 | 3.8 | 23.31988 | {
"nontransfer": 0.0605981984026035,
"transfer": 0.9394018015973965
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 3.8 | 0.162951 | 0.939402 | 23.31988 | 0.939402 | 0.060598 | mixed_continuous | 1 | true | 0.083333 | 10 | 8 | 2 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | IMQLKJBTEOYOSI-GPIVLXJGSA-N | WOZSCQDILHKSGG-UHFFFAOYSA-N | C1CCCCC1 | c1ncc2nc[nH]c2n1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "5",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "8.8",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 3,
"deduplicated_source_record_count": 3,
"aggregate_min": 8.8,
"aggregate_max": 8.8,
"aggregate_q1": 8.8,
"aggregate_q3": 8.8
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2</SMILES>
Measured value: 0.84 %
Molecule B
<SMILES>O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]... | (A) | train | ba8e3b93c192b9b174e74a2f30c57bad76eb7c96463b55e523a1debe4c9637cc | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:6d1b4f0debdca07f8c31e73e8491ba5eb82635f639191f0d6cd09085aa3ecf93 | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:6d1b4f0debdca07f8c31e73e8491ba5eb82635f639191f0d6cd09085aa3ecf93 | IMQLKJBTEOYOSI-GPIVLXJGSA-N | PFTAWBLQPZVEMU-UHFFFAOYSA-N | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 5 | 0.84 | 4.16 | 23.31988 | {
"nontransfer": 0.08074788229430296,
"transfer": 0.919252117705697
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 4.16 | 0.178389 | 0.919252 | 23.31988 | 0.919252 | 0.080748 | mixed_continuous | 1 | true | 0.043478 | 11 | 8 | 3 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | IMQLKJBTEOYOSI-GPIVLXJGSA-N | PFTAWBLQPZVEMU-UHFFFAOYSA-N | C1CCCCC1 | c1ccc(C2CCc3ccccc3O2)cc1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "5",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "0.84",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.84,
"aggregate_max": 0.84,
"aggregate_q1": 0.84,
"aggregate_q3": 0.84
... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]... | (B) | train | 2437409ffff1f4cc41105c442667c261c230a423d1d167ac845fe022a761ef34 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:91547528567af9cebb91aa30021efe3860d515af86d83c71b79216f1eff76bc0 | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:91547528567af9cebb91aa30021efe3860d515af86d83c71b79216f1eff76bc0 | IMQLKJBTEOYOSI-GPIVLXJGSA-N | PMATZTZNYRCHOR-CGLBZJNRSA-N | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 1 | 10 | null | null | null | null | near | 5 | 13.95 | 8.95 | 23.31988 | {
"nontransfer": 0.8423547708947057,
"transfer": 0.15764522910529427
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 8.95 | 0.383793 | 0.157645 | 23.31988 | 0.157645 | 0.842355 | mixed_continuous | 0 | true | 0.035714 | 15 | 8 | 7 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | IMQLKJBTEOYOSI-GPIVLXJGSA-N | PMATZTZNYRCHOR-CGLBZJNRSA-N | C1CCCCC1 | O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "5",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "13.95",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 10,
"deduplicated_source_record_count": 10,
"aggregate_min": 1.1,
"aggregate_max": 50.3,
"aggregate_q1": 4.7125,
"aggregate_q3": 3... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>C[As+](C)(C)CC(=O)[O-]</SMILES>
Measured value: 4.8 %
Molecule B
<SMILES>O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]... | (A) | train | 8ca84935741e83e51351568481d9cd078236d63c6bf8bbdd9a6c3204bbb5c35c | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:d8d49dcf68d1786aac27fa918eb1fae2687410c16e265ab52b0e990aab242d52 | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:d8d49dcf68d1786aac27fa918eb1fae2687410c16e265ab52b0e990aab242d52 | IMQLKJBTEOYOSI-GPIVLXJGSA-N | SPTHHTGLGVZZRH-UHFFFAOYSA-N | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | C[As+](C)(C)CC(=O)[O-] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 5 | 4.8 | 0.2 | 23.31988 | {
"nontransfer": 0.002933934921250936,
"transfer": 0.9970660650787491
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 0.2 | 0.008576 | 0.997066 | 23.31988 | 0.997066 | 0.002934 | mixed_continuous | 1 | true | 0.076923 | 16 | 8 | 8 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | IMQLKJBTEOYOSI-GPIVLXJGSA-N | SPTHHTGLGVZZRH-UHFFFAOYSA-N | C1CCCCC1 | parent:SPTHHTGLGVZZRH-UHFFFAOYSA-N | {
"aggregation_method": "continuous_median",
"display_measurement_text": "5",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "4.8",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 4.8,
"aggregate_max": 4.8,
"aggregate_q1": 4.8,
"aggregate_q3": 4.8
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C... | (A) | train | 8b92d4cd4070581c7e29be474cae5575687ff1d2489205c6f08448ec855471eb | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:8547994ee9e91f71061420c21aa3a5ed364fab047998f0fed2ea67155efb8e37 | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:8547994ee9e91f71061420c21aa3a5ed364fab047998f0fed2ea67155efb8e37 | IMQLKJBTEOYOSI-GPIVLXJGSA-N | ZDZOTLJHXYCWBA-VCVYQWHSSA-N | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 1 | 3 | null | null | null | null | near | 5 | 3.21 | 1.79 | 23.31988 | {
"nontransfer": 0.011375764199753724,
"transfer": 0.9886242358002463
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 1.79 | 0.076759 | 0.988624 | 23.31988 | 0.988624 | 0.011376 | mixed_continuous | 1 | true | 0.051546 | 18 | 8 | 10 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | IMQLKJBTEOYOSI-GPIVLXJGSA-N | ZDZOTLJHXYCWBA-VCVYQWHSSA-N | C1CCCCC1 | O=C(CCc1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "5",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "3.21",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 3,
"deduplicated_source_record_count": 3,
"aggregate_min": 2,
"aggregate_max": 3.98,
"aggregate_q1": 2.605,
"aggregate_q3": 3.59499... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1</SMILES>
Measured value: 0.0205 %
Molecule B
<SMILES>O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O... | (A) | train | 39f432d3ebaa34da7c1a459a5afcf6459c18d2963bf9abe0883d3ba75f97327b | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:628c91ce9ff0bbf66d3d079868209eb104bd63025c848aa1008e6f3373eb12dd | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:628c91ce9ff0bbf66d3d079868209eb104bd63025c848aa1008e6f3373eb12dd | IMQLKJBTEOYOSI-GPIVLXJGSA-N | IOVGROKTTNBUGK-SJKOYZFVSA-N | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 1 | 2 | null | null | null | null | near | 5 | 0.0205 | 4.9795 | 23.31988 | {
"nontransfer": 0.15066499608096173,
"transfer": 0.8493350039190383
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 4.9795 | 0.21353 | 0.849335 | 23.31988 | 0.849335 | 0.150665 | mixed_continuous | 1 | true | 0.02381 | 20 | 8 | 12 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | IMQLKJBTEOYOSI-GPIVLXJGSA-N | IOVGROKTTNBUGK-SJKOYZFVSA-N | C1CCCCC1 | c1ccc(CCNCCc2ccccc2)cc1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "5",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "0.0205",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 0.003,
"aggregate_max": 0.038,
"aggregate_q1": 0.01175,
"aggregate_q3"... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C</SMILES>
Measured value: 0.77 %
Molecule B
<SMILES>O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(... | (A) | train | e781dd41bf82b5bbd911bc3e54c3a64e6563e7f7b256cb1029bde1e84f4cf0b6 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:130a8a9068a1917eff6392ab5987b093ee2338d7e446222fcbd404b31f5eb54d | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:130a8a9068a1917eff6392ab5987b093ee2338d7e446222fcbd404b31f5eb54d | IMQLKJBTEOYOSI-GPIVLXJGSA-N | YUNQZQREIHWDQT-UHFFFAOYSA-N | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 1 | 2 | null | null | null | null | near | 5 | 0.77 | 4.23 | 23.31988 | {
"nontransfer": 0.0853177610094823,
"transfer": 0.9146822389905177
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 4.23 | 0.18139 | 0.914682 | 23.31988 | 0.914682 | 0.085318 | mixed_continuous | 1 | true | 0.056604 | 21 | 8 | 13 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | IMQLKJBTEOYOSI-GPIVLXJGSA-N | YUNQZQREIHWDQT-UHFFFAOYSA-N | C1CCCCC1 | O=c1[nH]c2ccc(NS(=O)(=O)c3ccccc3)cc2[nH]1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "5",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "0.77",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 2,
"deduplicated_source_record_count": 2,
"aggregate_min": 0.73,
"aggregate_max": 0.81,
"aggregate_q1": 0.75,
"aggregate_q3": 0.79
... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O</SMILES>
Measured value: 2.92 %
Molecule B
<SMILES>O=P(O)(O)O[C@H]1[... | (A) | train | bbf37fddc7ee97d272f1b5a22c0d590ede9cc7df137836c2fb083cae95021516 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:3b7c7310c19fce4b4c1c23b4a70019164fbaf9a2c00c486f14f0cee1f715ad40 | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:3b7c7310c19fce4b4c1c23b4a70019164fbaf9a2c00c486f14f0cee1f715ad40 | IMQLKJBTEOYOSI-GPIVLXJGSA-N | HEYZWPRKKUGDCR-QBXMEVCASA-N | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 5 | 2.92 | 2.08 | 23.31988 | {
"nontransfer": 0.014541299965779353,
"transfer": 0.9854587000342206
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 2.08 | 0.089194 | 0.985459 | 23.31988 | 0.985459 | 0.014541 | mixed_continuous | 1 | true | 0.065574 | 23 | 8 | 15 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | IMQLKJBTEOYOSI-GPIVLXJGSA-N | HEYZWPRKKUGDCR-QBXMEVCASA-N | C1CCCCC1 | O=C1OCCC2CC(OC3CCCCO3)OC=C12 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "5",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "2.92",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.92,
"aggregate_max": 2.92,
"aggregate_q1": 2.92,
"aggregate_q3": 2.92
... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23</SMILES>
Measured value: 0.032 %
Molecule B
<SMILES>O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP... | (A) | train | fc8978d89ff0349ebb6e4b7ddb75b73a64e1527092a370202abea77839b495d3 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:d400114082799b853b775a55f7d321179cf62ed9c11e19d9a73308c205b325c1 | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:d400114082799b853b775a55f7d321179cf62ed9c11e19d9a73308c205b325c1 | IMQLKJBTEOYOSI-GPIVLXJGSA-N | GSDSWSVVBLHKDQ-JTQLQIEISA-N | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 5 | 0.032 | 4.968 | 23.31988 | {
"nontransfer": 0.14940724228076918,
"transfer": 0.8505927577192308
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 4.968 | 0.213037 | 0.850593 | 23.31988 | 0.850593 | 0.149407 | mixed_continuous | 1 | true | 0.04918 | 24 | 8 | 16 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | IMQLKJBTEOYOSI-GPIVLXJGSA-N | GSDSWSVVBLHKDQ-JTQLQIEISA-N | C1CCCCC1 | O=c1ccn2c3c(c(N4CCNCC4)ccc13)OCC2 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "5",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "0.032",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.032,
"aggregate_max": 0.032,
"aggregate_q1": 0.032,
"aggregate_q3": 0... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1</SMILES>
Measured value: 0.086 %
Molecule B
<SMILES>O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O... | (A) | train | 2a0391e8b9daed4a911682c670bd87b9b2cdfe670e1329d22fa80bfd84f15b66 | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:4fa335bd54346e9abba74966ca6d50f4913e5ed498507b8f4998d2aaf9075796 | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:4fa335bd54346e9abba74966ca6d50f4913e5ed498507b8f4998d2aaf9075796 | IMQLKJBTEOYOSI-GPIVLXJGSA-N | SHZKQBHERIJWAO-AATRIKPKSA-N | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 5 | 0.086 | 4.914 | 23.31988 | {
"nontransfer": 0.14361669679438904,
"transfer": 0.856383303205611
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 4.914 | 0.210721 | 0.856383 | 23.31988 | 0.856383 | 0.143617 | mixed_continuous | 1 | true | 0.043478 | 25 | 8 | 17 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | IMQLKJBTEOYOSI-GPIVLXJGSA-N | SHZKQBHERIJWAO-AATRIKPKSA-N | C1CCCCC1 | c1ccc(Cn2ccnc2)cc1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "5",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "0.086",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.086,
"aggregate_max": 0.086,
"aggregate_q1": 0.086,
"aggregate_q3": 0... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>CCC=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1</SMILES>
Measured value: 0.0168 %
Molecule B
<SMILES>O=P(O)(O)O[... | (A) | train | 1ff5ca10d045ff360b6b1c7765b27c6e67530f4abad7f7ab3a52ac9398f8ba1c | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:4c79b94a2d0861134d4072dc39d2fc13d5e8773e5a4c7c5bd0f8c1406fbaff31 | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:4c79b94a2d0861134d4072dc39d2fc13d5e8773e5a4c7c5bd0f8c1406fbaff31 | IMQLKJBTEOYOSI-GPIVLXJGSA-N | WVPAABNYMHNFJG-RDTXWAMCSA-N | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | CCC=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 5 | 0.0168 | 4.9832 | 23.31988 | {
"nontransfer": 0.15107151252790663,
"transfer": 0.8489284874720934
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 4.9832 | 0.213689 | 0.848928 | 23.31988 | 0.848928 | 0.151072 | mixed_continuous | 1 | true | 0.048193 | 26 | 8 | 18 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | IMQLKJBTEOYOSI-GPIVLXJGSA-N | WVPAABNYMHNFJG-RDTXWAMCSA-N | C1CCCCC1 | C=C(C(=O)NC1C(=O)N2C=CCSC12)c1cscn1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "5",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "0.0168",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.0168,
"aggregate_max": 0.0168,
"aggregate_q1": 0.0168,
"aggregate_q3... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O</SMILES>
Measured value: 8 %
Molecule B
<SMILES>O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H... | (A) | train | fecfec4f3a7da0d67507099f15b30bbfb347f54ac4ec6ee958bc01bbd7a7e82f | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:8e47c49320c1ad848aa1fd5535ade23ca52cad1e92c538841295a177932f9ff4 | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:8e47c49320c1ad848aa1fd5535ade23ca52cad1e92c538841295a177932f9ff4 | IMQLKJBTEOYOSI-GPIVLXJGSA-N | XEYBRNLFEZDVAW-ARSRFYASSA-N | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | near | 5 | 8 | 3 | 23.31988 | {
"nontransfer": 0.031459539581438545,
"transfer": 0.9685404604185615
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 3 | 0.128646 | 0.96854 | 23.31988 | 0.96854 | 0.03146 | mixed_continuous | 1 | true | 0.050847 | 27 | 8 | 19 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | IMQLKJBTEOYOSI-GPIVLXJGSA-N | XEYBRNLFEZDVAW-ARSRFYASSA-N | C1CCCCC1 | O=C1CCCC1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "5",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "8",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 8,
"aggregate_max": 8,
"aggregate_q1": 8,
"aggregate_q3": 8
} | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1</SMILES>
Measured value: 22.09 %
Molecule B
<SMILES>O=P(O)(O)O[... | (B) | train | 246f47fc0c282023b0e2beba27449ca76f408b02f582a4f079a6ace2a2f6ff5f | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:208f6a953960574d7519982ba28e5258303b8fb79b213e2a6b128e9584c67042 | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:208f6a953960574d7519982ba28e5258303b8fb79b213e2a6b128e9584c67042 | IMQLKJBTEOYOSI-GPIVLXJGSA-N | OENHQHLEOONYIE-JLTXGRSLSA-N | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 1 | 1 | null | null | null | null | far | 5 | 22.09 | 17.09 | 23.31988 | {
"nontransfer": 0.9998261288302064,
"transfer": 0.00017387116979366692
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 17.09 | 0.732851 | 0.000174 | 23.31988 | 0.000174 | 0.999826 | mixed_continuous | 0 | true | 0.022222 | 9 | 8 | 1 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | IMQLKJBTEOYOSI-GPIVLXJGSA-N | OENHQHLEOONYIE-JLTXGRSLSA-N | C1CCCCC1 | C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "5",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "22.09",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 22.09,
"aggregate_max": 22.09,
"aggregate_q1": 22.09,
"aggregate_q3": 2... | |
You are comparing two molecules measured in a similar assay.
Property: Caco-2, MDCK, or PAMPA permeability
Assay details:
- Assay system: Caco-2 cells
Molecule A
<SMILES>CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C... | (B) | train | 31e98dc6b87511ca40fd9f29e5e353d92be400acbf42f48663c6733a91d042eb | -1 | null | -1 | null | null | null | bioavailability_ma | fa | balanced_bucket_circle | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:98e255aa9797c1532b5fcbef6d95338ab2abaebf52b5a05baa53f4375d69f151 | bioavailability_ma:0a0e87591e52222b8cd71861c82de0fb041143c81a62323ee0d539481f50bdf1 | bioavailability_ma:98e255aa9797c1532b5fcbef6d95338ab2abaebf52b5a05baa53f4375d69f151 | IMQLKJBTEOYOSI-GPIVLXJGSA-N | RRZXIRBKKLTSOM-IBNRABNZSA-N | O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O | CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | indirect_exact_pair_bucket | indirect_exact_pair_bucket | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | [
"canonical_assay_context=caco_2",
"canonical_reference_scope=absolute",
"canonical_species_context=__unknown__"
] | same_exact_pair_bucket | 1 | 6 | null | null | null | null | far | 5 | 16.4 | 11.4 | 23.31988 | {
"nontransfer": 0.9776224562846995,
"transfer": 0.022377543715300523
} | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | caco2_mdck_pampa_permeability | continuous | {
"calibration_sha256": "dadb04d44c040ddf75c9db79544a7f83533d01613f20941f4df5e1438aa6bd91",
"groups": {
"assay_concept": "caco2_mdck_pampa_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"fa\",\"caco2_mdck_pampa_permeability\",\"%\",\"caco_2\",\"__unknown__\",\"absolute\"]",... | 11.4 | 0.488853 | 0.022378 | 23.31988 | 0.022378 | 0.977622 | mixed_continuous | 0 | true | 0.058252 | 12 | 8 | 4 | indirect_record | ["fa","caco2_mdck_pampa_permeability","%","caco_2","__unknown__","absolute"] | IMQLKJBTEOYOSI-GPIVLXJGSA-N | RRZXIRBKKLTSOM-IBNRABNZSA-N | C1CCCCC1 | O=C1OC2CC(CC=CC(OC3CCC(OC4CCCCO4)CO3)CC=CC=C3COC4CC=CC1C34)OC1(C=CCCO1)C2 | {
"aggregation_method": "continuous_median",
"display_measurement_text": "5",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | {
"aggregation_method": "continuous_median",
"display_measurement_text": "16.4",
"display_unit_text": "%",
"display_transform_id": "identity.v1",
"source_record_count": 6,
"deduplicated_source_record_count": 6,
"aggregate_min": 11.56,
"aggregate_max": 32.45,
"aggregate_q1": 12.61,
"aggregate_q3": 25... |
End of preview. Expand in Data Studio
Bioavailability_Ma collapsed-bucket transfer v1.1.1
This indirect-only dataset contains every eligible numeric Stage-06 pair bucket retaining at least 20 proper-train parents. Indirect validation is held out from source train, while indirect test uses the frozen Starling validation scaffold universe; each indirect panel has 20 Morgan-nearest proper-train parents. Oral-exposure training uses 10 balanced references per query.
Ranking compatibility fields expose the canonical endpoint as assay_concept and the
exact pair-bucket identity as canonical_endpoint_key.
- train rows: 371,262
- validation_ranking rows: 4,180
- test_ranking rows: 10,600
- target: train-SD sigmoid, center 0.3 SD, temperature 0.05
- pair sampling: frozen V1 balance strata at 0.4 SD
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