JAZL/ChemGist-CHON huggingface dataset:
Compound: Bunazosin
SMILES: O=C(N1CCN(c2nc(N)c3cc(OC)c(cc3n2)OC)CCC1)CCC
InChIKey: RHLJLALHBZGAFM-UHFFFAOYSA-N
Synonyms: Bunazosin, 80755-51-7, Bunazosina, Bunazosine, 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one, Bunazosinum, 1-(4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl)butan-1-one, 9UUW4V7G2H, DTXSID7022700, 1H-1,4-Diazepine, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)hexahydro-4-(1-oxobutyl)-, monohydrochloride, bunazocine, RefChem:121901, DTXCID602700, Bunazosin [INN], 1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)hexahydro-1H-1,4-diazepin-1-yl]-, 1-[4-(4-Amino-6,7-dimethoxy-2-quinazolinyl)hexahydro-1H-1,4-diazepin-1-yl]-1-butanone, Bunazosin (INN), 1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-butyrylhexahydro-1H-1,4-diazepine, Bunazosine [French], Bunazosinum [Latin], Bunazosina [Spanish], SR-01000945226, NCGC00183272-01, UNII-9UUW4V7G2H, C19H27N5O3, BUNAZOSIN [MI], 4-Amino-2-(4-butyryl-1,4-diazepan-1-yl)-6,7-dimethoxychinazolin, 4-Amino-2-(4-butyrylhexahydro-1H-1,4-diazepin-1-yl)-6,7-dimethoxy-quinazoline, BUNAZOSIN [WHO-DD], SCHEMBL49348, MLS006011493, CHEMBL188185, orb1685215, SCHEMBL29456750, SCHEMBL29750637, CHEBI:135576, BDBM50088386, EBC-14148, MFCD00865793, AKOS030228613, DB12230, 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one, AS-73224, DA-61946, SMR004703272, HY-107326, CS-0028147, NS00007723, A11609, D07550, EN300-6492965, L013380, Q4997419, SR-01000945226-1, SR-01000945226-2, BRD-K35034482-001-01-8, Z1172912933, 2-(4-butanoyl-1,4-diazepan-1-yl)-6,7-bis(methyloxy)quinazolin-4-amine
Theoretical properties:
molecular_formula: C19H27N5O3
molecular_weight: 373.4 g/mol
exact_mass: 373.21138974 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 93.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bunazosin is a member of quinazolines.
chembl: BUNAZOSIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Bunazosin (INN) is an α1-adrenergic receptor antagonist. Bunazosin was initially developed to treat benign prostatic hyperplasia (BPH). It has been approved in Japan in a topical form to treat glaucoma. The mechanism of action is a reduction of aqueous outflow through the uveoscleral pathway resulting in lowering the intraocular pressure. It also may act to improve blood flow to the ocular nerve. Systemic Alpha-1 adrenergic receptor antagonists have been implicated in Intraoperative Floppy Iris Syndrome (IFIS). Bunazosin potentially could have the same effect but there has been no research to substantiate this as a risk for cataract surgery.
Compound: Fluoran
SMILES: O=C1OC2(c3c(Oc4c2cccc4)cccc3)c5c1cccc5
InChIKey: FWQHNLCNFPYBCA-UHFFFAOYSA-N
Synonyms: Fluoran, 596-24-7, C8A6LHH76W, Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, NSC-629162, CHEBI:37915, DTXSID50208276, RefChem:140868, DTXCID70130767, 209-880-2, spiro[2-benzofuran-3,9'-xanthene]-1-one, Spiro(isobenzofuran-1(3H),9'-xanthen)-3-one, NSC629162, Benzoic acid, 2-(9-hydroxy-9H-xanthen-9-yl)-, .gamma.-lactone, UNII-C8A6LHH76W, 3H-spiro[2-benzofuran-1,9'-xanthen]-3-one, EINECS 209-880-2, SCHEMBL77954, SCHEMBL432799, SCHEMBL1457418, SCHEMBL9667694, CHEMBL2005897, SCHEMBL29474194, SCHEMBL29486497, SCHEMBL30004394, Xanthylium, 9-(o-carboxyphenyl)-, hydroxide, inner salt, NCI60_009473, spiro[isobenzofuran-3,9'-xanthene]-1-one, NS00034204, 3H-Spiro[[2]benzofuran-1,9'-xanthen]-3-one, Q5462802, Xanthylium, 9-(2-carboxyphenyl)-, hydroxide, inner salt
Theoretical properties:
molecular_formula: C20H12O3
molecular_weight: 300.3 g/mol
exact_mass: 300.078644241 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 23
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fluoran is an oxaspiro compound, a member of 2-benzofurans and a member of xanthenes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Fluoran is a triarylmethane dye. It is the structural core of a variety of other dyes.
These dyes have a variety of applications such as chemical stains (for example eosins) and in thermal paper. Black 305 is a common leuco dye product for thermal paper.
Compound: Pilsicainide
SMILES: O=C(Nc1c(cccc1C)C)CC23N(CCC2)CCC3
InChIKey: BCQTVJKBTWGHCX-UHFFFAOYSA-N
Synonyms: Pilsicainide, 88069-67-4, Pilzicainide, Pilsicainida, Pilsicainidum, N-(2,6-Dimethylphenyl)-2-(hexahydro-1H-pyrrolizin-7a-yl)acetamide, AV0X7V6CSE, DTXSID1046639, Tetrahydro-1H-pyrrolizine-7a(5H)-aceto-2',6'-xylidide, DTXCID9026639, CHEBI:135127, RefChem:174259, Pilsicainide [INN], N-(2,6-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetamide, N-(2,6-Dimethylphenyl)-2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetamide, Pilsicainide (INN), NCGC00167454-01, Pilsicainida [INN-Spanish], Pilsicainidum [INN-Latin], CAS-88069-67-4, UNII-AV0X7V6CSE, PILSICAINIDE [MI], PILSICAINIDE [WHO-DD], SCHEMBL142244, CHEMBL163238, orb1689541, BCQTVJKBTWGHCX-UHFFFAOYSA-N, NDA06967, Tox21 112458, Tox21_112458, 1H-Pyrrolizine-7a(5H)-acetamide, N-(2,6-dimethylphenyl)tetrahydro-, BDBM50413638, AKOS015907410, Tox21_112458_1, DB12712, NCGC00167454-02, AS-13229, HY-133715, CS-0129948, NS00072619, D08377, Q7194521, BRD-K83245588-001-01-4
Theoretical properties:
molecular_formula: C17H24N2O
molecular_weight: 272.4 g/mol
exact_mass: 272.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 32.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pilsicainide is a secondary carboxamide resulting from the formal condensation of the amino group of 2,6-dimethylaniline with the carboxy group of (tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetic acid. It is a sodium channel blocker which is used as an antiarrhythmic drug for the management of atrial tachyarrhythmias in Japan. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a secondary carboxamide and an organic heterobicyclic compound.
chebi: A secondary carboxamide resulting from the formal condensation of the amino group of 2,6-dimethylaniline with the carboxy group of (tetrahydro-1<em>H</em>-pyrrolizin-7a(5<em>H</em>)-yl)acetic acid. It is a sodium channel blocker which is used as an antiarrhythmic drug for the management of atrial tachyarrhythmias in Japan.
chembl: PILSICAINIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pilsicainide (INN) is an antiarrhythmic agent.
It is marketed in Japan as サンリズム (Sunrythm). It was developed by Suntory Holdings Limited and first released in 1991. The JAN applies to the hydrochloride salt, pilsicainide hydrochloride.
SMILES: O=C/C=C/C=C/CCCCC
InChIKey: JZQKTMZYLHNFPL-BLHCBFLLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A polyunsaturated fatty aldehyde that is decanal which has undergone formal dehydrogenation to introduce <i>trans</i>- double bonds at the 2-3 and 4-5 positions. A product of lipid peroxidation in cell membranes and a component of cooking oil fumes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Lucigenol
SMILES: Oc1c2c([nH]cc2C[C@@H]3N(CCC3)C)ccc1
InChIKey: XYRKPZYRLSWABB-LLVKDONJSA-N
Synonyms: Lucigenol, 250672-65-2, (R)-3-((1-METHYLPYRROLIDIN-2-YL)METHYL)-1H-INDOL-4-OL, 4-HO-Mpmi, 46OU9HLZ35, 1H-Indol-4-ol, 3-(((2R)-1-methyl-2-pyrrolidinyl)methyl)-, 3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-ol, 3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-1H-indol-4-ol, 1H-Indol-4-ol, 3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-, 3-{[(2R)-1-METHYLPYRROLIDIN-2-YL]METHYL}-1H-INDOL-4-OL, UNII-46OU9HLZ35, orb1696324, CHEMBL5204826, SCHEMBL23723383, SCHEMBL29827175, DTXSID80440389, BDBM573546, US11453689, Compound I-2, US11453689, Compound I-44, US11453689, Compound I-47, AKOS016007381, DB-327975, 4-Hydroxy-N-methyl-(alpha,N-trimethylene)tryptamine, Q4637140, 4-HYDROXY-N-METHYL-(.ALPHA.,N-TRIMETHYLENE)TRYPTAMINE, (R)-3-((1- (methyl- d3)pyrrolidin-2- yl)methyl-d2)- 1H-indol-4-ol
Theoretical properties:
molecular_formula: C14H18N2O
molecular_weight: 230.31 g/mol
exact_mass: 230.141913202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 39.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-HO-MPMI, also known as 4-hydroxy-N-methyl-(α,N-trimethylene)tryptamine or as lucigenol, is a psychedelic drug of the pyrrolidinylmethylindole and cyclized tryptamine families.
Compound: 5-MEO-MPMI
SMILES: O(c1cc2c([nH]cc2C[C@@H]3N(CCC3)C)cc1)C
InChIKey: MKEGUJPBCIXABO-GFCCVEGCSA-N
Synonyms: 5-MEO-MPMI, N29TFW7VRV, 143321-57-7, RefChem:1073050, UNII-N29TFW7VRV, CHEMBL137485, (R)-3-(N-Methylpyrrolidin-2-ylmethyl)-5-methoxyindole, 1H-Indole, 5-methoxy-3-(((2R)-1-methyl-2-pyrrolidinyl)methyl)-, 5-Methoxy-N-methyl-(alpha,N-trimethylene)tryptamine, SCHEMBL5819875, MKEGUJPBCIXABO-GFCCVEGCSA-N, DTXSID401027538, BDBM50081704, Q4639623, (r)-(+)-3-(N-methylpyrrolidin-2-ylmethyl)-5-methoxyindole, (R)-5-Methoxy-3-(N-methylpyrrolidin-2-ylmethyl)-1H-indole, 5-Methoxy-3-((R)-1-methyl-pyrrolidin-2-ylmethyl)-1H-indole, 5-METHOXY-N-METHYL-(.ALPHA.,N-TRIMETHYLENE)TRYPTAMINE, 5-Methoxy-3-{[(2R)-1-methyl-2-pyrrolidinyl]methyl}-1H-indole
Theoretical properties:
molecular_formula: C15H20N2O
molecular_weight: 244.33 g/mol
exact_mass: 244.157563266 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 28.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5-MeO-MPMI (developmental code name CP-108509), also known as 5-methoxy-N-methyl-(α,N-trimethylene)tryptamine, is a psychedelic drug of the pyrrolidinylmethylindole and cyclized tryptamine families.
Compound: flopropione
SMILES: O=C(c1c(O)cc(O)cc1O)CC
InChIKey: PTHLEKANMPKYDB-UHFFFAOYSA-N
Synonyms: flopropione, 2295-58-1, 1-(2,4,6-trihydroxyphenyl)propan-1-one, Phloropropiophenone, Ephtanon, Flopropiona, 2,4,6-Trihydroxypropiophenone, 1-(2,4,6-Trihydroxyphenyl)-1-propanone, Flopropionum, NSC-97909, 05V5NVB5Y1, DTXSID3045851, DTXCID1025851, RefChem:599299, 218-942-8, 2',4',6'-Trihydroxypropiophenone, Cospanon, Labrodax, Argobyl, Labroda, Phloropropionone, 1-Propanone, 1-(2,4,6-trihydroxyphenyl)-, Propiophloroglucine, Flopropion, Chlonarin, Ecapron, Gasstenon, Supanate, Supazlun, Labrodax supanate, Propionylphloroglucinol, RP 13907, NSC 97909, 13907 R. P., PROPIOPHENONE, 2',4',6'-TRIHYDROXY-, MFCD00016456, NCGC00094817-01, Profenon, Flopropionum [INN-Latin], Flopropiona [INN-Spanish], CAS-2295-58-1, Flopropione [INN:DCF:JAN], EINECS 218-942-8, BRN 2096799, UNII-05V5NVB5Y1, Gallepronin, Flopion, Spamorin, Spasmoril, Pasmus, AI3-36955, Phlopropiophenone, Ephtanon (TN), propanoyl-phloroglucinol, Spectrum_000563, FLOPROPIONE [MI], Spectrum2_000954, Spectrum3_000579, Spectrum4_000391, Spectrum5_001471, FLOPROPIONE [INN], FLOPROPIONE [JAN], 13907 R.P., Flopropione (JP17/INN), 2,6-Trihydroxypropiophenone, FLOPROPIONE [MART.], SCHEMBL26316, BSPBio_001998, FLOPROPIONE [WHO-DD], KBioGR_000941, KBioSS_001043, 3-08-00-03413 (Beilstein Handbook Reference), DivK1c_000482, SPECTRUM1500629, SPBio_000948, 2',6'-Trihydroxypropiophenone, orb1310530, CHEMBL1605835, SCHEMBL23727969, CHEBI:31614, HMS501I04, KBio1_000482, KBio2_001043, KBio2_003611, KBio2_006179, KBio3_001498, NINDS_000482, Propiophenone,4',6'-trihydroxy-, HMS1921M05, HMS3652F21, HMS3885N13, HMS5082N18, Pharmakon1600-01500629, NSC97909, Tox21_111340, CCG-40074, NSC757392, s4249, AKOS016357612, Tox21_111340_1, CS-8184, EBC-618340, FT70412, NSC-757392, IDI1_000482, NCGC00094817-02, NCGC00094817-03, NCGC00094817-05, AC-32766, SBI-0051564.P002, DB-019834, HY-100562, NS00027311, SW219253-1, D01259, D83820, AB00052131_02, SR-01000872776, Q5460218, SR-01000872776-1, BRD-K43383936-001-02-9, BRD-K43383936-001-04-5, BRD-K43383936-001-05-2, InChI=1/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H
Theoretical properties:
molecular_formula: C9H10O4
molecular_weight: 182.17 g/mol
exact_mass: 182.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Flopropione is an organic molecular entity.
chembl: FLOPROPIONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Flopropione (Compacsul, Cospanon, Ecapron, Pellegal, Argobyl, Floveton, Saritron, Spamorin, Labrodax, Tryalon, Mirulevatin, Padeskin, Profenon) is a spasmolytic or antispasmodic agent. It acts as a COMT inhibitor.
It is synthesized from phloroglucinol in a Hoesch reaction.
Compound: FLORANTYRONE
SMILES: O=C(O)CCC(=O)c1cc2-c3c4c(ccc3)cccc4-c2cc1
InChIKey: QOBAOSCOLAGPKI-UHFFFAOYSA-N
Synonyms: FLORANTYRONE, 519-95-9, Fluorantyrone, Zanchol, Florantirona, Florantyron, Fluochol, Florantyronum, Cistoplex, Idrobil, Idroepar, Anchol, Bilyn, 4-(FLUORANTHEN-8-YL)-4-OXOBUTANOIC ACID, gamma-Oxo-8-fluoranthenebutyric acid, UZ5LMI200P, beta-(8-Fluoranthoyl)propionic acid, gamma-Oxo-8-fluoranthenebutanoic acid, beta-(8-Fluoranthyloyl)propionic acid, 8-Fluoranthenebutyric acid, gamma-oxo-, SC 1674, 4-(8-Fluoranthenyl)-4-oxobutyric acid, DTXSID3023055, florantirone, flurantyron, RefChem:140724, DTXCID803055, 208-279-2, 4-fluoranthen-8-yl-4-oxobutanoic acid, .gamma.-Oxo-8-fluoranthenebutyric acid, Florantyrone [INN:BAN], UNII-UZ5LMI200P, Florantyronum [INN-Latin], Florantirona [INN-Spanish], Kanchol, HSDB 3331, EINECS 208-279-2, 8-Fluoranthenebutanoic acid, gamma-oxo-, FLORANTYRONE [MI], FLORANTYRONE [INN], FLORANTYRONE [HSDB], FLORANTYRONE [MART.], FLORANTYRONE [WHO-DD], SCHEMBL1643339, CHEMBL2106357, CHEBI:135279, DB08975, 8-Fluoranthenebutanoic acid, .gamma.-oxo-, 4-(8-Fluoranthenyl)-4-oxobutanoic acid #, NS00032399, Q5460488
Theoretical properties:
molecular_formula: C20H14O3
molecular_weight: 302.3 g/mol
exact_mass: 302.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: FINE PLATELETS FROM DIOXANE + ETHANOL
color: FINE PLATELETS FROM DIOXANE + ETHANOL
solubility: SOL IN METHANOL, ETHANOL, AQ SOLN OF SODIUM CARBONATE
Descriptions:
pubchem: Florantyrone is a butanone.
chembl: FLORANTYRONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Florantyrone (INN; also known as fluorantyrone) is a drug used in the treatment of biliary dyskinesia. It is also known as a cholagogue and choleretic.
It is manufactured from fluoranthene and succinic anhydride in the presence of aluminum chloride in a nitrobenzene solution. (US PATENT 2,560,425 (1951 To Miles Lab)).
Compound: 2-METHOXY-4-METHYLPHENOL
SMILES: O(c1c(O)ccc(c1)C)C
InChIKey: PETRWTHZSKVLRE-UHFFFAOYSA-N
Synonyms: 2-METHOXY-4-METHYLPHENOL, 93-51-6, Creosol, Phenol, 2-methoxy-4-methyl-, 4-Methyl guaiacol, p-Methylguaiacol, p-Creosol, 2-Methoxy-4-cresol, 4-Methyl-2-methoxyphenol, p-Cresol, 2-methoxy-, 4-Hydroxy-3-methoxytoluene, 3-Methoxy-4-hydroxytoluene, 4-Hydroxy-3-methoxy-1-methylbenzene, FEMA No. 2671, DTXSID6047105, W9GW1KZG6N, NSC-4969, DTXCID4027105, NSC4969, RefChem:128445, 202-252-9, Phenol, 3-methoxy-4-methyl-, 4-Methylguaiacol, 2-Methoxy-p-cresol, Homoguaiacol, 2-methoxy-4-methyl-phenol, Rohkcrsol, Kreosol, Cresolum drudum, Valspice, Homocatechol monomethyl ether, 1-Hydroxy-2-methoxy-4-methylbenzene, MFCD00002378, 2-Hydroxy-5-methylanisole, NSC 4969, 2-2-Methoxy-4-methylphenol, 2-methoxy-4-methyl phenol, Phenol, 4-methyl-2-methoxy, Kreosol [German], 2-?Methoxy-?4-?methylphenol, EINECS 202-252-9, UNII-W9GW1KZG6N, BRN 1862340, P-Methylguaicol, AI3-15891, 4-Methylguiacol, Creosol (Standard), Homocatechol methyl ester, CREOSOL [MI], SCHEMBL92236, 2-METHOXY-P- CRESOL, SCHEMBL139963, SCHEMBL212325, SCHEMBL364214, orb1306655, orb3025738, SCHEMBL1802754, SCHEMBL7956535, CHEMBL3182715, SCHEMBL10689989, SCHEMBL17476655, SCHEMBL27606292, SCHEMBL29819084, 2-Methoxy-4-methylphenol, 9CI, CHEBI:89886, FEMA 2671, HY-W040971R, 2-Methoxy-4-methylphenol (creosol), Tox21_302681, 2-Methoxy-4-methylphenol, >=98%, MSK010010, SBB008258, AKOS000120520, CS-W021711, EBC-152043, FM36438, HY-W040971, CAS-93-51-6, 2-METHOXY-4-METHYLPHENOL [FHFI], NCGC00256731-01, 2-Methoxy-4-methylphenol, >=98%, FG, AS-15967, SY036778, 2-Methoxy-4-methylphenol (4-methylguaiacol), 4-Methyl-2-methoxyphenol (4-methylguaiacol), M0114, NS00012823, ST50828305, 2-Methoxy-4-methylphenol, analytical standard, EN300-18155, 2-Methoxy-4-methylphenol, natural, 97%, FG, D70655, F216346, Q403037, Z57234300, F0001-2237, InChI=1/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H
Theoretical properties:
molecular_formula: C8H10O2
molecular_weight: 138.16 g/mol
exact_mass: 138.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 221.00 to 222.00 °C. @ 760.00 mm Hg
melting_point: 5.5 °C
density: 1.089-1.096
solubility: slightly soluble in water
Descriptions:
pubchem: 2-Methoxy-4-methylphenol is a member of phenols and a member of methoxybenzenes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Creosol is a chemical compound with the molecular formula C8H10O2.  It is one of the components of creosote. Compared with phenol, creosol is a less toxic disinfectant.
Compound: Xorphanol
SMILES: Oc1cc2c(C[C@H]3N(CC4CCC4)CC[C@]25[C@H]3[C@H](CC(C5)=C)C)cc1
InChIKey: AZJPPZHRNFQRRE-AZIXLERZSA-N
Synonyms: Xorphanol, 77287-89-9, Xorfanol, Xorphanolum, TR 5379, L415991P58, DTXSID001018240, RefChem:195380, DTXCID101476475, Xorphanol [INN], (1R,9R,10R,11S)-17-(cyclobutylmethyl)-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol, N-(Cyclobutylmethyl)-8 beta-methyl-6-methylenemorphinan-3-ol, TR-5379, Xorfanol [Spanish], Xorphanolum [Latin], UNII-L415991P58, CHEMBL606566, orb1694806, SCHEMBL1653472, SCHEMBL29358882, 9a-Cyclobutylmethyl-8beta-methyl-6-methylen-3-morphinanol, 17-(Cyclobutylmethyl)-8beta-methyl-6-methylenmorphinan-3-ol, PDSP2_000327, AKOS040754467, NS00120299, Q8044946, 17-(CYCLOBUTYLMETHYL)-8.BETA.-METHYL-6-METHYLENEMORPHINAN-3-OL, Morphinan-3-ol, 17-(cyclobutylmethyl)-8-methyl-6-methylene-, (8beta)-
Theoretical properties:
molecular_formula: C23H31NO
molecular_weight: 337.5 g/mol
exact_mass: 337.240564612 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: XORPHANOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Xorphanol (INN; also known as xorphanol mesylate (USAN); developmental codes TR-5379 or TR-5379M) is an opioid analgesic of the morphinan family that was never marketed.
Xorphanol is a mixed agonist–antagonist of opioid receptors, acting preferentially as a high-efficacy partial agonist/near-full agonist of the κ-opioid receptor (Ki = 0.4 nM; EC50 = 3.3 nM; Imax = 49%; IA = 0.84) and to a lesser extent as a partial agonist of the μ-opioid receptor (Ki = 0.25 nM; IC50 = 3.4 nM; Imax = 29%) with lower relative intrinsic activity and marked antagonistic potential (including the ability to antagonize morphine-induced effects and induce opioid withdrawal in opioid-dependent individuals). The drug has also been found to act as an agonist of the δ-opioid receptor (Ki = 1.0 nM; IC50 = 8 nM; Imax = 76%).
Xorphanol produces potent analgesia, and was originally claimed to possess a minimal potential for dependence or abuse. Moreover, side effects in animal studies were relatively mild, with only sedation and nausea being prominent, although it also produced convulsions at the highest dose tested. However, human trials revealed additional side effects such as headaches and euphoria, and this was the subject of a lawsuit between the drug's inventors and the company to which they had licensed the marketing rights, which claimed that these side effects had not been revealed to them during the license negotiations. As a result of this dispute, the drug was never marketed commercially.
It has been encountered as a novel designer drug.
SMILES: O=C(O)C=1N[C@H](C(=O)O)C\C(\C1)=C/C=[N+]/2\[C@H](C(=O)[O-])CCC2
InChIKey: RJIIQBYZGJSODH-QWRGUYRKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 4'a,9'-Dihydroxy-3'-methyl-1,1',2',3,3',4',4'a,5'-octahydrospiro[indene-2,6'-[4,12]methano[1]benzofuro[3,2-e]isoquinolin]-7'(7'aH)-one
SMILES: O=C1C2(C[C@@]3(O)[C@H]4N(C)CCC53[C@H]1Oc6c(O)ccc(c56)C4)Cc7ccccc7C2
InChIKey: YJWDKWRVFJZBCJ-UOMUIJFFSA-N
Synonyms: 4'a,9'-Dihydroxy-3'-methyl-1,1',2',3,3',4',4'a,5'-octahydrospiro[indene-2,6'-[4,12]methano[1]benzofuro[3,2-e]isoquinolin]-7'(7'aH)-one, SCHEMBL876153, DTXSID60933926, (4'S,4'aS,7'aR)-4'a,9'-Dihydroxy-3'-methyl-1,1',2',3,3',4',4'a,5'-octahydrospiro[indene-2,6'-[4,12]methano[1]benzofuro[3,2-e]isoquinolin]-7'(7'aH)-one, (4S,4As,7aR)-4a,9-dihydroxy-3-methylspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-1,3-dihydroindene]-7-one
Theoretical properties:
molecular_formula: C25H25NO4
molecular_weight: 403.5 g/mol
exact_mass: 403.17835828 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 30
topological_polar_surface_area: 70 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: