smiles
stringlengths 8
834
| logS
float64 -11.48
2
| molecule_chembl_id
stringlengths 7
13
| assay_description
stringlengths 18
165
| MW
float64 78.1
5.11k
| LogP
float64 -23.67
12
| TPSA
float64 0
2.16k
| Complexity
float64 0
1
|
|---|---|---|---|---|---|---|---|
COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6CC(C5)O6)cc4)C3)o2)cc1 | -5.522879 | CHEMBL4451221 | Aqueous solubility of the compound in pH 7.4 HBSS buffer HPLC-MS analysis | 462.506 | 2.6217 | 90.16 | 0.4 |
C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C[S+](C)[O-])cc2F)cn1 | -4.075721 | CHEMBL3358003 | Solubility in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC | 514.505 | 3.1901 | 103.47 | 0.428571 |
COc1cccc2cc(CSc3nc4cncnc4n3[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H]3O)c(=O)oc12 | -3.376142 | CHEMBL1766751 | Solubility of compound in water by HPLC-UV method | 514.516 | 1.4159 | 159.03 | 0.347826 |
CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(OC(F)(F)F)c4)c3)nc2n(CC)c1=O | -4.677781 | CHEMBL4067401 | Aqueous solubility of the compound at pH 7.4 | 486.454 | 3.13 | 99.73 | 0.304348 |
COc1cc2[nH]c3c(c(=O)c2cc1Cl)CS(=O)(=O)CC3 | -4.619789 | CHEMBL1802943 | Aqueous solubility of compound at pH 7.4 by HPLC analysis | 313.762 | 1.661 | 76.23 | 0.307692 |
COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2 | -3.769551 | CHEMBL1094408 | Solubility at pH 7 after 24 hrs by LC-MS/MS analysis | 448.531 | 1.5786 | 114.43 | 0.391304 |
CS(=O)(=O)NCCCNS(C)(=O)=O | -4 | CHEMBL2234355 | Solubility of the compound in water | 230.311 | -1.5251 | 92.34 | 1 |
Cc1cc(C(=O)O)ccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1 | -4.366532 | CHEMBL4875851 | Solubility of the compound in pH 7 phosphate buffer by shake-flask method | 715.996 | 10.81902 | 66.84 | 0.235294 |
O=C1Nc2ccccc2/C1=C1/Nc2ccc(O)cc2/C1=N\O | -5.035922 | CHEMBL4092606 | Solubility of the compound in water by spectrophotometric method | 293.282 | 2.3594 | 93.95 | 0 |
O=C(Nc1ccccc1)N1CCc2[nH]nc(-c3ccccc3)c2C1 | -3.815309 | CHEMBL4793746 | Solubility of the compound at pH 7 | 318.38 | 3.6669 | 61.02 | 0.157895 |
Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2 | -3.39794 | CHEMBL1797536 | Solubility of the compound in buffer | 957.207 | 7.25023 | 204.88 | 0.351852 |
CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.O=S(=O)(O)O | -2.807717 | CHEMBL447977 | Solubility in water at pH 7.0 | 931.291 | 10.62348 | 213.88 | 0.68 |
CC(C)Cc1ccc(C(C)C(=O)O)cc1 | -0.024879 | CHEMBL521 | Solubility of the compound in TPAB-LA1 solvent at 37 degC measured after 24 hrs by HPLC analysis | 206.285 | 3.0732 | 37.3 | 0.461538 |
COc1ccc(N2CCCn3c2nc2c(Cl)ccc(C(OC(F)F)C(F)(F)F)c23)c(C)n1 | -4.447917 | CHEMBL4225373 | Solubility of the compound in JP2 buffer at pH 6.8 at 10 mmol/L | 476.833 | 5.78612 | 52.41 | 0.4 |
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CC[C@@H](O)C4)nc3n2)cc1CO | -4.886057 | CHEMBL2336332 | Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs | 451.527 | 1.9888 | 104.07 | 0.458333 |
CCC(COC)N(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(-c2ccccn2)cc1 | -4.276356 | CHEMBL1834687 | Aqueous solubility of compound by chemiluminescent nitrogen detection analysis | 453.489 | 4.5327 | 71.53 | 0.24 |
COc1ccc(OCC2c3cccn3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1 | -4.236572 | CHEMBL4639711 | Aqueous solubility of the compound at pH 7.4 after 30 mins by nephelometric analysis | 430.426 | 4.7916 | 43.7 | 0.26087 |
O=C(Nc1ccc(-c2nc(-c3ccccc3)no2)cc1)c1ccccc1 | -4.746474 | CHEMBL4212723 | Solubility of the compound at pH 7.4 | 341.37 | 4.6559 | 68.02 | 0 |
CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)CC2)c(F)c1 | -3.202139 | CHEMBL496110 | Aqueous solubility in phosphate buffer at pH 6.5 by lyophilization solubility assay | 490.557 | 1.4747 | 113.25 | 0.391304 |
C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3[C@@H]1CN=C(CC(C)C)C=C1C | -5.154902 | CHEMBL5206366 | Aqueous solubility of compound in phosphate buffer pH 7 at 10 mM for 3 days with stirring by UV-HPLC analysis | 520.659 | 4.4169 | 115.79 | 0.444444 |
Nc1nc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)cc(-c2cccc(Cl)c2)n1 | -4.823909 | CHEMBL2152076 | Solubility of the compound in 0.1 M phosphate buffer after 24 hrs by UV/MS analysis | 456.912 | 6.0593 | 102.74 | 0 |
Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C | -3.79588 | CHEMBL477786 | Aqueous solubility at pH 7.4 | 435.532 | 2.61392 | 99.41 | 0.391304 |
CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 | -4.722805 | CHEMBL408217 | Solubility in water at 25 degC | 422.566 | 4.8064 | 112.7 | 0.695652 |
N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1 | -3.712198 | CHEMBL3289023 | Aqueous solubility of the compound | 486.576 | 3.83904 | 173.32 | 0.222222 |
CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)CCCCC3)cc1 | -4.455932 | CHEMBL4855403 | Aqueous solubility of the compound | 321.464 | 5.5053 | 29.1 | 0.409091 |
COc1c(C)cnc(CN2CC(=O)Nc3c(Cl)nc(N)nc32)c1C | -3.419075 | CHEMBL561111 | Aqueous solubility at pH 3 | 348.794 | 1.69134 | 106.26 | 0.333333 |
CN(C)CCN(C)C(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2 | -4.042554 | CHEMBL1165423 | Solubility in water by spectrophotometry | 390.443 | 2.2918 | 81.75 | 0.227273 |
COc1cccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)c1 | -4.838632 | CHEMBL1834775 | Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis | 459.546 | 5.3417 | 84.87 | 0.222222 |
CCCCCCOc1ccc(C(=O)CCN2CCNC(=O)C2)c(Cl)c1Cl | -5.221849 | CHEMBL562584 | Aqueous solubility in phosphate buffered saline by multi-screen solubility assay | 401.334 | 3.9571 | 58.64 | 0.578947 |
CO[C@H](C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1 | -4.21467 | CHEMBL3220033 | Solubility of the compound in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC by LC-UV analysis | 436.476 | 2.12778 | 126.32 | 0.428571 |
COc1ccc(-c2csc(-c3nc4c(=O)n(C)c(=O)nc-4n(C)n3)c2)cc1OC | -5.522879 | CHEMBL2420481 | Aqueous solubility of the compound in buffer by turbidometric analysis | 411.443 | 1.7865 | 101.13 | 0.210526 |
Cl.O=C(/C=C/c1ccc2cccc(O)c2n1)c1ccncc1 | -2.495206 | CHEMBL3715424 | Solubility in Cremophore:EToH:saline solution in normal conditions using Amber vials after 8 hrs by HPLC method (Rvb = 1 mg/ml at 0 hrs) | 312.756 | 3.6533 | 63.08 | 0 |
CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)C(C)(C)C4)cc2)CC1 | -4.008774 | CHEMBL563641 | Solubility at pH 7 | 446.559 | 2.3051 | 105.2 | 0.416667 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(C(F)(F)F)nc3)nc1)C2 | -4.779529 | CHEMBL1630571 | Solubility of the compound in water at pH 7.0 by HPLC | 421.335 | 3.2449 | 105.2 | 0.277778 |
Cc1cc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)oc1C | -4.269256 | CHEMBL388336 | Aqueous solubility of the compound | 371.78 | 2.44284 | 100.86 | 0.166667 |
CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12 | -4.148742 | CHEMBL2160166 | Solubility of the compound in Britton-Robinson buffer at pH 9 by high-throughput HPLC method | 424.541 | 5.22862 | 53.05 | 0.4 |
COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(N2CCC(O)C2)nc(Nc2ccc(C#N)cc2)n1.O=CO | -5.26683 | CHEMBL5087862 | Water solubility of compound at pH 7.4 at 0.1 to 10 mg by HPLC-UV analysis | 554.563 | 4.19806 | 173.85 | 0.206897 |
C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3=O)c2)c1)c1ccccc1 | -6.920819 | CHEMBL4059755 | Solubility of the compound in phosphate buffer at pH 7.4 using solid sample at 23 degreeC | 562.573 | 4.3508 | 111.55 | 0.266667 |
NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C4CC4)nc3-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)n2)c1 | -6.39794 | CHEMBL255496 | Aqueous solubility in NaH2PO4 at pH 7.4 after 24 hrs by HPLC | 633.034 | 7.5698 | 150.71 | 0.129032 |
Cc1csc(-c2cnc3c(c2)n(CC(=O)N(C)C)c(=O)n3C)c1 | -4.60206 | CHEMBL4799503 | Solubility of compound in phosphate buffer at pH 7 measured after 3 days | 330.413 | 1.86012 | 60.13 | 0.3125 |
CNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1C | -4.070581 | CHEMBL3410655 | Aqueous solubility of the compound in pH 7.4 phosphate buffer after 24 hrs by LC-UV analysis | 433.534 | 1.97302 | 113.52 | 0.45 |
CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(CN)c1 | -2.853872 | CHEMBL294160 | Solubility (phosphate buffer, pH 7.4) | 791.007 | 3.1609 | 229.66 | 0.52381 |
CC(C)(C)c1nc(-c2ccc[nH]2)c2cc(C(N)=O)c(N)nc2n1 | -3.886057 | CHEMBL3634880 | Aqueous solubility of the compound in 0.1 M phosphate buffer after 18 hrs | 310.361 | 1.9985 | 123.57 | 0.25 |
CCCCCCOc1ccc2cc(C(=O)CCN(C)C)ccc2c1 | -5.09691 | CHEMBL538150 | Aqueous solubility in phosphate buffered saline by multi-screen solubility assay | 327.468 | 4.9333 | 29.54 | 0.47619 |
c1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1 | -4.49485 | CHEMBL1834844 | Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis | 357.457 | 5.0866 | 50.09 | 0.173913 |
Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(=O)[nH]1 | -4.657577 | CHEMBL2017976 | Solubility of the compound at pH 7 | 359.39 | -0.5177 | 122.49 | 0.5 |
Cc1cc(=O)c2c(OCCO)ncc(Cl)c2n1-c1c(Cl)cccc1Cl | -3.366532 | CHEMBL5287217 | Aqueous solubility of the compound at pH 6.8 | 399.661 | 4.02542 | 64.35 | 0.176471 |
Cc1cnc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(Cl)nc43)CC2)s1 | -5.30103 | CHEMBL5086885 | Solubility of compound at pH 7 | 391.888 | 3.19682 | 111.61 | 0.4375 |
CCNc1nc(N2CC(=O)Nc3cc(OC)ccc32)c2ccccc2n1 | -5.105565 | CHEMBL4095378 | Aqueous solubility of the compound at pH 7.4 by HPLC-UV method | 349.394 | 3.1604 | 79.38 | 0.210526 |
CCCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C | -3.932349 | CHEMBL493344 | Solubility at pH 7.4 | 470.665 | 5.76452 | 52.98 | 0.448276 |
O=C(c1cccc(/C=c2\[nH]c(=O)/c(=C/c3ccccn3)[nH]c2=O)c1)N1CCC1 | -5.752478 | CHEMBL4225120 | Solubility of the compound in water after 24 hrs by HPLC analysis | 374.4 | -0.0383 | 98.92 | 0.142857 |
CCOc1ccc2[nH]c3c(c(=O)c2c1)CCCC3 | -5.30103 | CHEMBL1802707 | Aqueous solubility of compound at pH 7.4 by HPLC analysis | 243.306 | 2.8056 | 42.09 | 0.4 |
CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(C)cc1.Cl | -3.824888 | CHEMBL1689047 | Aqueous solubility of the compound at pH 6.8 by HPLC in presence of bile acid | 481.084 | 6.65904 | 58.95 | 0.428571 |
CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1.Cl.Cl | -2.56844 | CHEMBL3216218 | Solubility in water | 555.304 | 4.0497 | 69.2 | 0.304348 |
COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](CS)NC(C)=O | -3.194689 | CHEMBL495740 | Solubility at 50 mg in phosphate buffer at pH 5.0 | 356.4 | -0.2674 | 124.96 | 0.4 |
C[C@@H]1CN(c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c3)nc2NC2CCOCC2)CCN1 | -3.39794 | CHEMBL4756823 | Aqueous solubility of the compound | 474.556 | 3.6762 | 83.57 | 0.583333 |
C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3ccccc32)n1 | -4.69897 | CHEMBL4288033 | Aqueous solubility in pH 7.4 phosphate buffer after 24 hrs by LC-UV-MS analysis | 428.518 | 1.6565 | 116.23 | 0.45 |
COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc4c(c3)OCO4)ccc12 | -4.49485 | CHEMBL1834829 | Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis | 473.548 | 5.2938 | 64.64 | 0.25 |
CC(C)Oc1ccc(CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O | -2.853872 | CHEMBL3629574 | Solubility of compound in water | 645.204 | 3.9547 | 92.17 | 0.4 |
O=C(C1[C@@H]2CC[C@@]1(c1ccccc1)C2)N1CCCCC1 | -3.308035 | CHEMBL5271391 | Solubility of compound at pH 7.4 | 269.388 | 3.3668 | 20.31 | 0.611111 |
COCCN1C(=O)c2cc(-c3ccnc(Nc4ccnn4C)n3)[nH]c2C[C@@H]1C | -3.202732 | CHEMBL4060050 | Aqueous solubility of compound in pH 7.4 solution after 24 hrs | 381.44 | 1.982 | 100.96 | 0.368421 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cnc(-c3ccc(C(F)(F)F)cc3)cn1)C2 | -5.700348 | CHEMBL1630825 | Solubility of the compound in water at pH 7.0 by HPLC | 421.335 | 3.2449 | 105.2 | 0.277778 |
O=S1(=O)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1 | -4.309341 | CHEMBL496091 | Aqueous solubility at pH 7.4 | 468.888 | 4.1126 | 76.05 | 0.25 |
CCN(CC)CCCCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1 | -5.008236 | CHEMBL209476 | Aqueous solubility at pH 7.4 | 509.572 | 7.0053 | 45.14 | 0.310345 |
O=C(C1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 | -4 | CHEMBL591017 | Aqueous solubility of the compound | 559.632 | 2.8071 | 112.65 | 0.458333 |
Nc1ncc(-c2ccc(CN3CCC(N4CCOCC4)CC3)cc2Cl)nc1C(=O)NC12CCC(O)(CC1)CC2 | -3.376751 | CHEMBL5193039 | Aqueous solubility of compound at pH 6.8 | 555.123 | 3.2433 | 116.84 | 0.62069 |
CN1CCN(CCCCCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CC1.Cl.Cl | -1.621366 | CHEMBL4102512 | Aqueous solubility of the compound in water after 48 hrs by UV spectrophotometer | 539.456 | 3.6814 | 107.38 | 0.423077 |
Cc1cc(-c2ccccc2)n2nc(C(=O)Nc3ccccc3C(N)=O)nc2n1 | -4.754754 | CHEMBL4788973 | Equilibrium solubility of the compound in phosphate buffer at pH 7.4 incubated for 2 hrs | 372.388 | 2.45092 | 115.27 | 0.05 |
C=C(c1cc(C)nc(C)c1)c1ccc2c(ccn2C)c1 | -5.686497 | CHEMBL4551060 | Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 4 hrs by HPLC-UV analysis | 262.356 | 4.25164 | 17.82 | 0.166667 |
CC1=CC(=O)C(C(C)C)=CC1=O | -2.545324 | CHEMBL1672002 | Aqueous solubility of the compound in phosphate buffer at pH 7.4 measured after 24 hrs by HPLC method | 164.204 | 1.6669 | 34.14 | 0.4 |
CCN(CC)c1ccc(/C=C2/SC(Nc3ccccc3Cl)=NC2=O)cc1 | -7.586497 | CHEMBL3401998 | Solubility in pH 7.4 buffer after 18 hrs by UV spectroscopy based microSol assay | 385.92 | 5.2686 | 44.7 | 0.2 |
C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21 | -4.237255 | CHEMBL3334567 | Solubility of the compound in aqueous buffer at pH 7.4 by HPLC method | 345.37 | 1.8788 | 91.61 | 0.176471 |
O=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccc(F)c4)cn3n2)c1)N1CCC(F)(F)C1 | -5.55752 | CHEMBL4515207 | Solubility of the compound in pH 6.5 phosphate buffered saline at 50 uM after overnight incubation by LC-MS analysis | 456.403 | 4.6094 | 75.42 | 0.181818 |
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)N3CCC3)c2)[nH]c1=O | -4.996273 | CHEMBL4228688 | Solubility of the compound in water after 24 hrs by HPLC analysis | 419.485 | 0.5873 | 114.71 | 0.304348 |
COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1 | -4.219873 | CHEMBL201307 | Solubility in phosphate buffer at pH 7.4, 25 degC | 580.686 | 4.632 | 121.73 | 0.37931 |
C=CCOC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1 | -3.860121 | CHEMBL3393148 | Solubility in buffer assessed as light scattering | 338.157 | 2.79948 | 79.55 | 0.142857 |
CN1CCCC1CCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12 | -4.290434 | CHEMBL4745295 | Aqueous solubility of compound | 347.419 | 2.33019 | 58.33 | 0.4375 |
Cc1ocnc1COc1cc(Cl)cc(-c2cc(-c3ccccc3C#N)cn(-c3cccnc3)c2=O)c1 | -4.57728 | CHEMBL4869872 | Aqueous solubility of the compound in Britton-Robinson buffer at pH 6.5 after 48 hrs by shake flask method | 494.938 | 5.967 | 93.94 | 0.071429 |
Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3ccnc(N)n3)cc21 | -4.448567 | CHEMBL2171930 | Solubility of the compound in phosphate buffered saline at pH 7.4 | 477.547 | 5.60782 | 93.71 | 0.178571 |
Cl.O=C(OCCCCCN1CCCCC1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O | -1.664165 | CHEMBL4069443 | Aqueous solubility of the compound in water after 48 hrs by UV spectrophotometer | 473.953 | 4.108 | 104.14 | 0.4 |
Cc1ccc(C(C)C)cc1OC(=O)CCN.Cl | 0.269426 | CHEMBL4459354 | Aqueous solubility of compound at 50 mg after 1 hr by HPLC analysis | 257.761 | 2.79442 | 52.32 | 0.461538 |
COc1ccc(C2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)cc1OC(C)=O | -3.950782 | CHEMBL566209 | Relative aqueous solubility at pH 7.4 by filter plate assay | 444.44 | 2.8854 | 105.12 | 0.318182 |
CC(=O)N[C@H]1[C@H](OCCNC(=O)C[C@H](O)C[C@H](O)CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)O[C@H](CO)[C@H](O)[C@@H]1O | -3.366532 | CHEMBL5280634 | Solubility of the compound in water incubated for 15 mins under shaking conditions by UV spectrophotometry | 804.913 | 3.3055 | 211.84 | 0.418605 |
Cc1ccnc(C2(C#N)CCN(Cc3cc4c(c5ccccc35)CN([C@H]3CCCC[C@@H]3O)C4=O)CC2)c1 | -5.522879 | CHEMBL3298842 | Solubility of the compound at pH 7 | 494.639 | 4.8599 | 80.46 | 0.451613 |
CC(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 | -3.681053 | CHEMBL3397370 | Aqueous solubility of the compound by HPLC method | 402.354 | 2.252 | 96.65 | 0.4 |
COc1ccc(CCNc2nc3cc(OC)ccc3c(=O)n2C)cc1 | -4.928645 | CHEMBL3933716 | Aqueous equilibrium solubility of compound in pH 7.4 solution at 20 degC | 339.395 | 2.6053 | 65.38 | 0.263158 |
CC[C@H](C)[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O | -3.744064 | CHEMBL1923620 | Aqueous solubility of the compound | 554.707 | 3.2341 | 99.77 | 0.516129 |
COc1cc(C(=O)c2nn(-c3ccccc3)nc2N2CCNCC2)cc(OC)c1OC | -5.284403 | CHEMBL4743568 | Solubility of compound in water at pH 7.4 by UV-HPLC method | 423.473 | 1.9337 | 90.74 | 0.318182 |
COc1ccccc1-c1cnc2[nH]cc(-c3ccc(C(N)=O)c(C4CCCC4)c3)c2c1 | -6 | CHEMBL4126332 | Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method | 411.505 | 5.662 | 81 | 0.230769 |
Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCCC1 | -4.806741 | CHEMBL2181705 | Solubility of the compound at pH 7 | 320.414 | 3.05136 | 63.41 | 0.4375 |
c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1 | -4.022276 | CHEMBL2152523 | Aqueous solubility of the compound at pH 7.4 after 24 hrs | 348.534 | 5.4408 | 6.48 | 0.5 |
Cc1cccc2nccc(NCCNCCNc3ccnc4cccc(C)c34)c12 | -1.530178 | CHEMBL2063622 | Aqueous solubility of the compound in phosphate buffer at pH 5.5 after 24 hrs by HPLC analysis | 385.515 | 4.51344 | 61.87 | 0.25 |
O=C(NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12)C1CCCNC1 | -4.135596 | CHEMBL4754165 | Aqueous solubility of compound | 404.471 | 1.35179 | 96.22 | 0.444444 |
N#Cc1cc2c(-c3cccc(Cl)c3)ccnc2[nH]1 | -3.60206 | CHEMBL4087765 | Solubility of the compound in buffer | 253.692 | 3.75498 | 52.47 | 0 |
CC1=CC(=O)N(Nc2nc(-c3ccco3)nc3sc(C)cc23)C1=O | -4.545613 | CHEMBL4085792 | Solubility of the compound in phosphate buffered saline kept in shaker for 1 hr | 340.364 | 2.90172 | 88.33 | 0.125 |
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C | -2.056474 | CHEMBL2063705 | Aqueous solubility of the compound at pH 7.4 by RP-HPLC analysis | 1,366.644 | 9.15332 | 369.33 | 0.383333 |
Cc1ccc(Oc2cc(OC(C)C)c3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)n1 | -2.858009 | CHEMBL4762983 | Aqueous solubility of the compound at pH 6.8 after 4 hrs by HPLC-UV analysis | 461.518 | 5.44184 | 95.7 | 0.269231 |
CCNC(=O)Nc1nc2cc(-c3ccc(=O)n(CCOC)c3)c(=O)n(C(C)C)c2s1 | -3.238824 | CHEMBL3114209 | Aqueous solubility in phosphate buffer at pH 7.4 | 431.518 | 2.6554 | 107.25 | 0.4 |
C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(OS(C)(=O)=O)cc2F)cn1 | -5.638272 | CHEMBL3358002 | Solubility in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC | 532.476 | 2.65 | 123.78 | 0.4 |
CC(C)c1cc(CN(C)C(=O)NCC23CC4CC(CC(C4)C2)C3)no1 | -3.69897 | CHEMBL3633674 | Solubility of compound in sodium phosphate buffer at pH 7.4 | 345.487 | 4.1558 | 58.37 | 0.8 |
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