JAZL/ChemGist-CHON huggingface dataset:
Compound: Melengestrol
SMILES: O=C1C=C2C(=C[C@H]3[C@H]4[C@]([C@@](O)(C(=O)C)C(C4)=C)(C)CC[C@@H]3[C@@]2(C)CC1)C
InChIKey: OKHAOBQKCCIRLO-IBVJIVQJSA-N
Synonyms: Melengestrol, 5633-18-1, Melengesterol, Melengestrel, Melengestrolo, Melengestrolum, BX98J4T6JU, 17-Hydroxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione, DTXSID00204869, RefChem:156330, DTXCID80127360, (1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,8,15-trimethyl-13-methylidenetetracyclo(8.7.0.02,?.011,1?)heptadeca-6,8-dien-5-one, 227-073-3, (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one, Melengestrel; Melengestrol, Melengestrolo [DCIT], Melengestrol [INN:BAN], UNII-BX98J4T6JU, Melengestrolum [INN-Latin], Pregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl-16-methylene-; 17-Hydroxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione; Melengesterol; Melengestrel; Melengestrol, EINECS 227-073-3, MELENGESTROL [INN], SCHEMBL144436, Melengestrol Acetate Impurity 3, MFCD00271912, MSK8522-100A, Pregna-4,6-diene-3,20-dione, 17-hydroxy-6-methyl-16-methylene-, AKOS024462622, DB11529, FM25043, NS00033502, Melengestrol Solution in Acetonitrile, 100ug/mL, Q6812176, 17-Hydroxy-6-methyl-16-methylidenepregna-4,6-diene-3,20-dione, 17alpha-Hydroxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione, (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-16-methylene-1,2,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one, (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-16-methylene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
Theoretical properties:
molecular_formula: C23H30O3
molecular_weight: 354.5 g/mol
exact_mass: 354.21949481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 26
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Melengestrol (INN, BAN) is a steroidal progestin of the 17α-hydroxyprogesterone group and an antineoplastic drug which was never marketed. An acylated derivative, melengestrol acetate, is used as a growth promoter in animals.
While melengestrol is sometimes used as a synonym for melengestrol acetate, what is usually being referred to is melengestrol acetate and not melengestrol.
Compound: 10149-14-1
SMILES: O=C(O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: KYQCXUMVJGMDNG-SHUUEZRQSA-N
Synonyms: 10149-14-1, 3-Deoxy-D-manno-octulosonic acid, RefChem:911276, GlyTouCan:G41024ZB, CHEBI:11791, G41024ZB, 3-Deoxyoctulosonic acid, 2-Keto-3-Deoxy-D-manno-octonate, 3-deoxy-D-manno-octulosonate, keto-3-deoxy-D-manno-octulosonic acid, ZWK96OG89F, 3-Deoxy-D-manno-2-octulosonate, 2-dehydro-3-deoxy-D-octonate, keto-3-deoxy-D-manno-oct-2-ulosonic acid, dOclA, Kdo sugar acid, (4R,5R,6R,7R)-4,5,6,7,8-pentahydroxy-2-oxooctanoic acid, 3-Deoxy-manno-oct-2-ulopyranosonic acid, UNII-ZWK96OG89F, SCHEMBL60922, CHEBI:32817, DTXSID80143949, SY297668, C01187, G87338, Q1101052, Oligo-alpha(2,8)-3-deoxy-D-manno-2-octulosonic acid, Q27896886
Theoretical properties:
molecular_formula: C8H14O8
molecular_weight: 238.19 g/mol
exact_mass: 238.06886740 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 7
heavy_atom_count: 16
topological_polar_surface_area: 156 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Keto-3-deoxy-D-manno-octulosonic acid is a 3-deoxy-D-manno-octulosonic acid. It is a conjugate acid of a keto-3-deoxy-D-manno-octulosonate.
wikipedia: 3-Deoxy-d-manno-oct-2-ulosonic acid (ketodeoxyoctonic acid; KDO; IUPAC symbol Kdo) is an ulosonic acid of a 2-ketooctose which is used by bacteria in the synthesis of lipopolysaccharides. The d-manno prefix indicates that the four chiral centers have the same configuration as d-mannose.
Compound: Trimethyldiphenylpropylamine
SMILES: N(C(CC(c1ccccc1)c2ccccc2)C)(C)C
InChIKey: NSHMKXVHJBBKTN-UHFFFAOYSA-N
Synonyms: Trimethyldiphenylpropylamine, 13957-55-6, N,N-dimethyl-4,4-diphenylbutan-2-amine, N,N,1-Trimethyl-3,3-diphenylpropylamine, UNII-P4X899446U, Propylamine, N,N,1-trimethyl-3,3-diphenyl-, P4X899446U, Benzenepropanamine, N,N,alpha-trimethyl-gamma-phenyl-, N,N,alpha-Trimethyl-gamma-phenylbenzenepropan-1-amine, Benzenepropanamine, N,N,.alpha.-trimethyl-.gamma.-phenyl-, N,N-Dimethyl-4,4-diphenyl-2-butanamine, N,N-Dimethyl-(3,3-diphenyl-1-methylpropyl)amine, Methadone Impurity 30, n,n-1-trimethyl-3,3-diphenylpropylamine, Recipavrin (Salt/Mix), Recipavrine (Salt/Mix), SCHEMBL25589, CHEMBL3707363, CHEBI:136024, NSHMKXVHJBBKTN-UHFFFAOYSA-N, DTXSID801043073, 1,1-Diphenylbutane, 3-dimethylamino, DB13361, butane, 2-dimethylamino-4,4-diphenyl-, 2-Butanamine, N,N-dimethyl, 4,4-diphenyl, N,-imethyl-(3,3-iphenyl-1-ethylpropyl)mine, N,N-dimethyl-3,3-diphenyl-1-methylpropylamine, Q7842210, N,N,.alpha.Trimethyl-.gamma.-phenylbenzenepropanamine, N,N-1-TRIMETHYL-3,3-DIPHENYLPROPYLAMINE [MI]
Theoretical properties:
molecular_formula: C18H23N
molecular_weight: 253.4 g/mol
exact_mass: 253.183049738 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 19
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Trimethyldiphenylpropylamine is a diarylmethane.
chembl: TRIMETHYLDIPHENYLPROPYLAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Trimethyldiphenylpropylamine, marketed under the trade name Recipavrin salts or mixtures — is an antispasmodic used to treat functional gastrointestinal disorders, it is a structural analogue of methadone.
Compound: Caroverine
SMILES: O=c1n(c2c(cccc2)nc1Cc3ccc(OC)cc3)CCN(CC)CC
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Synonyms: Caroverine, 23465-76-1, Spasmium, Spadon, XJ73B0K6KB, DTXSID6049010, 1-(2-(Diethylamino)ethyl)-3-(p-methoxybenzyl)-2(1H)-quinoxalinone, DTXCID7028936, P 201-1, 1-Diethylaminoethyl-3-(p-methoxybenzyl)quinoxalone-2, RefChem:123797, 1-(2-(diethylamino)ethyl)-3-((4-methoxyphenyl)methyl)-1,2-dihydroquinoxalin-2-one, Caroverin, Caroverina, Caroverine [INN], 1-[2-(diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]quinoxalin-2-one, 2(1H)-Quinoxalinone, 1-[2-(diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-, Caroverine (INN), MFCD00865257, NCGC00186046-01, 1-(2-(diethylamino)ethyl)-3-(4-methoxybenzyl)quinoxalin-2(1H)-one, Caroverinum, Caroverinum [INN-Latin], Caroverina [INN-Spanish], UNII-XJ73B0K6KB, Spasmium (TN), CAROVERINE [MI], CAROVERINE [MART.], CAROVERINE [WHO-DD], SCHEMBL25946, orb1685317, CHEMBL1729803, SCHEMBL31128388, CHEBI:135541, Tox21_113512, 1-[2-(Diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]quinoxalin-2(1H)-one, AKOS040759685, DB13835, SDCCGSBI-0633818.P001, NCGC00186046-02, NCGC00186046-03, AS-86400, FC170109, CAS-23465-76-1, NS00002702, D07098, G90904, Q5045575, BRD-K70161083-003-01-4, 1-[2-(Diethylamino)ethyl]-3-(p-methoxybenzyl)-2-quinoxalone, 1-[2-(Diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2(1H)-quinoxalinone;1-[2-(Diethylamino)ethyl]-3-(p-methoxybenzyl)-2(1H)-quinoxalinone, Caroverine; 2(1H)-Quinoxalinone, 1-[2-(diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-; 2(1H)-Quinoxalinone, 1-[2-(diethylamino)ethyl]-3-(p-methoxybenzyl)- (7CI,8CI); 1-[2-(Diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2(1H)-quinoxalinone; 1-[2-(Diethylamino)ethyl
Theoretical properties:
molecular_formula: C22H27N3O2
molecular_weight: 365.5 g/mol
exact_mass: 365.21032711 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 27
topological_polar_surface_area: 45.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Caroverine is a quinoxaline derivative.
chembl: CAROVERINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Caroverine is an antispasmodic drug used in Austria and Switzerland to relieve spasms in smooth muscles, as well as to treat cerebrovascular diseases and tinnitus.
Chemically, it is a quinoxalineone and is available in both a base and hydrochloric acid forms.
Compound: Idanpramine
SMILES: O=C1N(C(=O)C(N1)(c2ccc(OC)cc2)c3ccc(OC)cc3)CCN4CCCCC4
InChIKey: HVYGXNYMNHSBGD-UHFFFAOYSA-N
Synonyms: Idanpramine, 25466-44-8, Gabil, EINECS 247-012-4, UNII-8WIO2013UA, 8WIO2013UA, IDANPRAMINE [MART.], IDANPRAMINE [WHO-DD], DTXSID20180151, 2,4-Imidazolidinedione, 5,5-bis(4-methoxyphenyl)-3-(2-(1-piperidinyl)ethyl)-, 5,5-BIS(4-METHOXYPHENYL)-3-[2-(PIPERIDIN-1-YL)ETHYL]IMIDAZOLIDINE-2,4-DIONE, IDANPRAMINE (MART.), 5,5-Bis(4-methoxyphenyl)-3-[2-(1-piperidinyl)ethyl]-2,4-imidazolidinedione, 5,5-BIS(4-METHOXYPHENYL)-3-(2-(1-PIPERIDINYL)ETHYL)-2,4-IMIDAZOLIDINEDIONE, 5,5-bis(4-methoxyphenyl)-3-(2-(piperidin-1-yl)ethyl)imidazolidine-2,4-dione, RefChem:147688, DTXCID30102642, 247-012-4, 5,5-Bis-(4-methoxyphenyl)-3-[2-(1-piperidyl)ethyl]imidazolidine-2,4-dione, 5,5-bis(4-methoxyphenyl)-3-(2-piperidin-1-ylethyl)imidazolidine-2,4-dione, CHEMBL3707301, SCHEMBL29500814, CHEBI:81300, HVYGXNYMNHSBGD-UHFFFAOYSA-N, 5,5-Bis(4-methoxyphenyl)-3-(2-(1-piperidyl)ethyl)imidazolidine-2,4-dione, DB13276, NS00050365, C17728, Q5987692, Idanpramine, EINECS 247-012-4, CID58521, C17728, 25466-44-8, 5,5-Bis(4-methoxyphenyl)-3-(2-(1-piperidyl)ethyl)imidazolidine-2,4-dione
Theoretical properties:
molecular_formula: C24H29N3O4
molecular_weight: 423.5 g/mol
exact_mass: 423.21580641 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 31
topological_polar_surface_area: 71.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Idanpramine is an imidazolidine-2,4-dione.
chembl: IDANPRAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Idanpramine is a drug used for functional gastrointestinal disorders.  It acts as an antimuscarinic agent.
Compound: Fenpiprane
SMILES: N1(CCCCC1)CCC(c2ccccc2)c3ccccc3
InChIKey: JXJPYHDHJZJWRI-UHFFFAOYSA-N
Synonyms: Fenpiprane, 1-(3,3-diphenylpropyl)piperidine, 3540-95-2, fenpiprano, S2FVB1RL5X, DTXSID10188883, fenpipranum, RefChem:140191, A03AX01, DTXCID70111374, Fenpiprane (INN), FENPIPRANE [INN], Fenpiprane [INN:BAN], UNII-S2FVB1RL5X, Piperidine, 1-(3,3-diphenylpropyl)-, FENPIPRANE [MI], FENPIPRANE [WHO-DD], SCHEMBL24507, CHEMBL49943, SCHEMBL6377768, CHEBI:135159, MFCD00865188, AKOS028111184, piperidine, 1-(3,3-diphenyl)propyl-, DB13439, AS-60797, NS00009406, A11073, D07091, Q5443568
Theoretical properties:
molecular_formula: C20H25N
molecular_weight: 279.4 g/mol
exact_mass: 279.198699802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fenpiprane is a diarylmethane.
chembl: FENPIPRANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Fenpiprane is a drug used for the management of functional gastrointestinal disorders.
SMILES: O=c1oc2c(ccc(c2C)O[C@@H]3OC([C@H](OC)[C@@H]([C@H]3O)OC(=O)c4[nH]c(C)cc4)(C)C)c(c1NC(=O)c5[nH]cc(c5C)C(=O)Nc6c(=O)oc7c(c(O[C@@H]8OC([C@H](OC)[C@@H]([C@H]8O)OC(=O)c9[nH]c(C)cc9)(C)C)ccc7c6O)C)O
InChIKey: WTIJXIZOODAMJT-CZTNXFCNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A hydroxycoumarin antibiotic that is obtained from <em>Streptomyces rishiriensis</em> and exhibits potent antibacterial and anticancer activity.
Compound: 362512-40-1
SMILES: Oc1cc2n(ncc2cc1)CC(N)C
InChIKey: WBYHTZYHAFNBKW-UHFFFAOYSA-N
Synonyms: 362512-40-1, 1-(2-aminopropyl)-1h-indazol-6-ol, DTXSID201299995, RefChem:74063, DTXCID201730123, starbld0001684, 1-((S)-2-AMINO-PROPYL)-1H-INDAZOL-6-OL, orb1740123, SCHEMBL4779282, 1-(2-aminopropyl)indazol-6-ol, WBYHTZYHAFNBKW-UHFFFAOYSA-N, 1-(2-aminopropyl)-indazol-6-ol, KIA58075, AL-34662, AL34662, AL 34662
Theoretical properties:
molecular_formula: C10H13N3O
molecular_weight: 191.23 g/mol
exact_mass: 191.105862047 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 64.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: AL-34662 is an indazolethylamine derivative drug that is being developed for the treatment of glaucoma. It acts as a selective serotonin 5-HT2 receptor agonist, including of the 5-HT2A, 5-HT2B, and 5-HT2C receptors (affinity (IC50Tooltip half-maximal inhibitory concentration) = 14.5, 8.1, and 3.0 nM, respectively). The serotonin 5-HT2A receptor is the same target as that of psychedelic drugs like psilocin. Unlike these drugs however, AL-34662 was designed specifically as a peripherally selective drug, which does not cross the blood–brain barrier. This means that AL-34662 can exploit a useful side effect of the hallucinogenic 5-HT2A receptor agonists, namely reduction in intra-ocular pressure and hence relief from the symptoms of glaucoma, but without causing the psychedelic effects that make centrally active serotonin 5-HT2A receptor agonists unsuitable for clinical use. In animal studies, AL-34662 has been shown to be potent and effective in the treatment of symptoms of glaucoma, with minimal side effects.
Peripherally acting 5-HT2A agonists have been a rich field of research in recent years, with potential glaucoma treatments being the main proposed application for serotonin 5-HT2A receptor agonists at present, as centrally acting agonists for this receptor tend to be hallucinogenic and thus their medical usefulness is currently limited to the treatment of psychiatric disorders. While many novel, potent, and selective serotonin 5-HT2A receptor agonists have been developed for this application, retaining peripheral selectivity can be a problem, and several of the more lipophilic compounds closely related to AL-34662 such as those shown below, did cross the blood–brain barrier and produced hallucinogen-appropriate responding in animals.
SMILES: Oc1c(O)ccc(c1)/C=C/CO
InChIKey: ZCKDCRKBURQZPT-OWOJBTEDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A caffeyl alcohol in which the double bond has <i>E</i> geochemistry.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Methafurylene
SMILES: o1c(ccc1)CN(c2ncccc2)CCN(C)C
InChIKey: LUQHAHRMUPOTQK-UHFFFAOYSA-N
Synonyms: Methafurylene, 531-06-6, HU5BZT118T, NSC-35569, F-151 FREE BASE, DTXSID0020816, RefChem:927365, DTXCID80816, N1-(2-Furanylmethyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine, Foralamine, Methafurilen, 2-((2-Dimethylaminoethyl)furfurylamino)pyridine, Pyridine, 2-((2-(dimethylamino)ethyl)furfurylamino)-, 2-[(2-Dimethylaminoethyl)furfurylamino]pyridine, NSC 35569, Pyridine, 2-[[2-(dimethylamino)ethyl]furfurylamino]-, UNII-HU5BZT118T, N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine, METHAFURYLENE [MI], SCHEMBL143903, CHEMBL1740417, SCHEMBL30959762, BDBM94598, cid_6433437, LUQHAHRMUPOTQK-UHFFFAOYSA-N, NSC35569, 1,2-Ethanediamine, N-(2-furanylmethyl)-N',N'-dimethyl-N-2-pyridinyl-, N-(furan-2-ylmethyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine, SR-01000880612, SR-01000880612-2, Q15409389, 1, N-(2-furanylmethyl)-N',N'-dimethyl-N-2-pyridinyl-, 2-(dimethylamino)ethyl-(2-furfuryl)-(2-pyridyl)amine;fumaric acid, Ethane-1,2-diamine, N-furan-2-ylmethyl-N',N'-dimethyl-N-(pyridin-2-yl)-, 1,2-ETHANEDIAMINE, N1-(2-FURANYLMETHYL)-N2,N2-DIMETHYL-N1-2-PYRIDINYL-, N~1~-[(Furan-2-yl)methyl]-N~2~,N~2~-dimethyl-N~1~-(pyridin-2-yl)ethane-1,2-diamine, (E)-2-butenedioic acid;N''-(2-furanylmethyl)-N,N-dimethyl-N''-(2-pyridinyl)ethane-1,2-diamine, (E)-but-2-enedioic acid;N''-(furan-2-ylmethyl)-N,N-dimethyl-N''-pyridin-2-yl-ethane-1,2-diamine, (E)-but-2-enedioic acid;N''-(furan-2-ylmethyl)-N,N-dimethyl-N''-pyridin-2-ylethane-1,2-diamine
Theoretical properties:
molecular_formula: C14H19N3O
molecular_weight: 245.32 g/mol
exact_mass: 245.152812238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 18
topological_polar_surface_area: 32.5 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: Methafurylene is an antihistamine and anticholinergic. Methafurylene is commonly used to relieve symptoms of allergies such as sneezing, itching, and runny nose (Sweetman, 2009).
Compound: Toladryl
SMILES: O(C(c1ccc(C)cc1)c2ccccc2)CCN(C)C
InChIKey: PJUYQWIDNIAHIZ-UHFFFAOYSA-N
Synonyms: Toladryl, 19804-27-4, 4-Methyldiphenhydramine, p-Methyldiphenhydramine, N,N-Dimethyl-2-[(4-methylphenyl)phenylmethoxy]ethanamine, Neo-benodine, UNII-P9633413CU, EINECS 243-329-7, P9633413CU, ORPHENADRINE IMPURITY F, P-METHYL DIPHENHYDRAMINE, DIMENHYDRINATE IMPURITY G, p-Methylbenzhydryl 2-Dimethylaminoethyl Ether, Diphenhydramine Impurity B, P-METHYLDIPHENHYDRAMINE [MI], P-METHYL DIPHENHYDRAMINE [WHO-DD], 4-METHYLDIPHEN HYDRAMINE [USP IMPURITY], DIMENHYDRINATE IMPURITY G [EP IMPURITY], ORPHENADRINE CITRATE IMPURITY F [EP IMPURITY], DIPHENHYDRAMINE HYDROCHLORIDE IMPURITY B [EP IMPURITY], P-METHYLBENZHYDRYL 2-DIMETHYLAMINOETHYL ETHER [WHO-DD], Ethanamine, 2-[(4-methylphenyl)(phenyl)methoxy]-N,N-dimethyl-, ETHYLAMINE, N,N-DIMETHYL-2-((P-METHYL-.ALPHA.-PHENYLBENZYL)OXY)-, N,N-DIMETHYL-N-(2-(P-METHYL-.ALPHA.-PHENYLBENZYLOXY)ETHYL)AMINE, 4-METHYLDIPHEN HYDRAMINE (USP IMPURITY), DIMENHYDRINATE IMPURITY G (EP IMPURITY), ORPHENADRINE CITRATE IMPURITY F (EP IMPURITY), N,N-Dimethyl-2-((4-methylphenyl)phenylmethoxy)ethanamine, DIPHENHYDRAMINE HYDROCHLORIDE IMPURITY B (EP IMPURITY), Ethanamine, 2-((4-methylphenyl)(phenyl)methoxy)-N,N-dimethyl-, RefChem:99872, (+-)-4-METHYLDIPHENHYDRAMINE, ETHYLAMINE, N,N-DIMETHYL-2-((P-METHYL-ALPHA-PHENYLBENZYL)OXY)-, N,N-DIMETHYL-N-(2-(P-METHYL-ALPHA-PHENYLBENZYLOXY)ETHYL)AMINE, 243-329-7, PJUYQWIDNIAHIZ-UHFFFAOYSA-N, N,N-Dimethyl-2-(phenyl(p-tolyl)methoxy)ethanamine, N,N-dimethyl-2-[(4-methylphenyl)-phenylmethoxy]ethanamine, Ethanamine, N,N-dimethyl-2-[(4-methylphenyl)phenylmethoxy]-, 2-((p-Methyl-alpha-phenylbenzyl)oxy)ethyl(dimethyl)amine, 2-[(p-methyl-alpha-phenylbenzyl)oxy]ethyl(dimethyl)amine, Ethanamine, N,N-dimethyl-2-((4-methylphenyl)phenylmethoxy)-, N,N-dimethyl-2-[phenyl(p-tolyl)methoxy]ethanamine, Diphenhydramine EP Impurity B, SCHEMBL28837, orb2664846, DTXSID20903322, Orphenadrine Citrate EP Impurity F, MFCD00484127, FT28302, (+/-)-4-METHYLDIPHENHYDRAMINE, AS-86143, HY-138110, CS-0145026, NS00047884, G70428, Q4637175, Diphenhydramine Impurity 1; Dimenhydrinate EP Impurity G, N,N-Dimethyl-2-[(4-methylphenyl)(phenyl)methoxy]ethan-1-amine, (RS)-N,N-dimethyl-2-[(4-methylphenyl)phenylmethoxy]- ethanamine
Theoretical properties:
molecular_formula: C18H23NO
molecular_weight: 269.4 g/mol
exact_mass: 269.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 20
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Iproheptine
SMILES: N(C(CCCC(C)C)C)C(C)C
InChIKey: NKGYBXHAQAKSSG-UHFFFAOYSA-N
Synonyms: Iproheptine, 13946-02-6, Iproheptina, Metron S, Iproheptine [INN], Iproheptinum, Iproheptinum [INN-Latin], N-Isopropyl-1,5-dimethylhexylamine, Iproheptina [INN-Spanish], NSC-760441, P021X7VTG0, DTXSID8046248, EINECS 237-726-4, METRON S [MI], IPROHEPTINE [WHO-DD], DTXCID6026248, NSC 760441, Iproheptinum (INN-Latin), Iproheptina (INN-Spanish), RefChem:791228, 237-726-4, 6-methyl-N-propan-2-ylheptan-2-amine, (6-methylheptan-2-yl)(propan-2-yl)amine, NCGC00160594-02, UNII-P021X7VTG0, SCHEMBL48719, CHEMBL2103925, CHEBI:134804, NKGYBXHAQAKSSG-UHFFFAOYSA-N, HMS3264C09, Pharmakon1600-01506195, Tox21_111923, NSC760441, AKOS009066778, CCG-213892, NCGC00160594-01, NCGC00160594-03, 6-Methyl-N-(propan-2-yl)heptan-2-amine, CAS-13946-02-6, NS00024506, SBI-0653380.0001, AB01563204_01, AB01563204_02, SR-01000944259, Q5928539, SR-01000944259-2
Theoretical properties:
molecular_formula: C11H25N
molecular_weight: 171.32 g/mol
exact_mass: 171.198699802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 12
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Iproheptine is a secondary amino compound.
chembl: IPROHEPTINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Iproheptine, also known as N-isopropyl-1,5-dimethylhexylamine or N-isopropyloctodrine and sold under the brand names Metron and Susat, is a nasal decongestant which has been marketed in Japan. It is described as a vasoconstrictor and antihistamine. The drug is available over-the-counter in Japan.
Compound: Lagochilin
SMILES: O1[C@]2([C@@]3([C@H]([C@@]([C@@H](O)CC3)(CO)C)CC[C@H]2C)C)CC[C@@]1(CO)CCO
InChIKey: XYPPDQHBNJURHU-IPOQXWOTSA-N
Synonyms: Lagochilin, S62BXK5HES, (1R,2S,4aS,5R,5'S,6R,8aS)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol, 23554-81-6, (1'R,2'R,4'As,5S,5'R,6'S,8'as)-decahydro-6'-hydroxy-5-(2-hydroxyethyl)-2',5',8'a-trimethylspiro(furan-2(3H),1'(2'H)-naphthalene)-5,5'-dimethanol, (1R,2S,4aS,5R,5'S,6R,8aS)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro(3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane)-2-ol, RefChem:1049144, Lagochiline, 131898-43-6, Lagochillin, UNII-S62BXK5HES, CHEMBL2165226, SCHEMBL29396320, CHEBI:167853, (2R,4'aalpha,5S)-3',4,4',4a',5,5',6',7',8',8a'-Decahydro-6'beta-hydroxy-5-(2-hydroxyethyl)-2'alpha,5',8'abeta-trimethylspiro(furan-2(3H),1'(2'H)-naphthalene)-5,5'alpha-dimethanol, HY-118705, CS-0068284, Labdane-3beta,15,16,18-tetrol, 9,13-epoxy-, Q13553949, LABDANE-3.BETA.,15,16,18-TETROL, 9,13-EPOXY-, (1R,2R,4aS,5R,5'S,6S,8aS)-5'-(2-Hydroxyethyl)-5,5'-bis(hydroxymethyl)-2,5,8a-trimethyloctahydro-2H-spiro[naphthalene-1,2'-oxolan]-6-ol, (2R,4'A.ALPHA.,5S)-3',4,4',4A',5,5',6',7',8',8A'-DECAHYDRO-6'.BETA.-HYDROXY-5-(2-HYDROXYETHYL)-2'.ALPHA.,5',8'A.BETA.-TRIMETHYLSPIRO(FURAN-2(3H),1'(2'H)-NAPHTHALENE)-5,5'.ALPHA.-DIMETHANOL, SPIRO(FURAN-2(3H),1'(2'H)-NAPHTHALENE)-5,5'-DIMETHANOL, DECAHYDRO-6'-HYDROXY-5-(2-HYDROXYETHYL)-2',5',8'A-TRIMETHYL-, (1'R-(1'.ALPHA.(S*),2'.ALPHA.,4'A.ALPHA.,5'.ALPHA.,6'.BETA.,8'A.BETA.))-, Spiro(furan-2(3H),1'(2'H)-naphthalene)-5,5'-dimethanol, decahydro-6'-hydroxy-5-(2-hydroxyethyl)-2',5',8'a-trimethyl-, (1'R-(1'alpha(S*),2'alpha,4'aalpha,5'alpha,6'beta,8'abeta))-
Theoretical properties:
molecular_formula: C20H36O5
molecular_weight: 356.5 g/mol
exact_mass: 356.25627424 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 90.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Lagochilin is a diterpenoid.
chembl: LAGOCHILINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Lagochilin is a bitter diterpene that forms a grey crystalline solid. It is found in various plants from the genus Lagochilus, most notably Lagochilus inebrians, and is thought to be responsible for the sedative, hypotensive and hemostatic effects of these plant species.