IMPPAT Phytochemical information: 
13-Amino-4-hydroxy-9,6a,8a-trimethyl(1,3,4,5,6,7,8,14,14a,14b,6a,6b,8a-trideca hydrobenzo[1''',2'''-3'',4'']benzo[1'',2''-4',3']benzo[1',2'-5,1]cyclopenta[3, 2-d]thiopheno[2,3-b]pyridin-12-yl) phenyl
13-Amino-4-hydroxy-9,6a,8a-trimethyl(1,3,4,5,6,7,8,14,14a,14b,6a,6b,8a-trideca hydrobenzo[1''',2'''-3'',4'']benzo[1'',2''-4',3']benzo[1',2'-5,1]cyclopenta[3, 2-d]thiopheno[2,3-b]pyridin-12-yl) phenyl
Summary

SMILES: OC1CCC2(C(=CCC3C2CCC2(C3Cc3c2c(C)nc2c3c(N)c(s2)C(=O)c2ccccc2)C)C1)C
InChI: InChI=1S/C32H36N2O2S/c1-17-26-22(25-27(33)29(37-30(25)34-17)28(36)18-7-5-4-6-8-18)16-24-21-10-9-19-15-20(35)11-13-31(19,2)23(21)12-14-32(24,26)3/h4-9,20-21,23-24,35H,10-16,33H2,1-3H3
InChIKey: QBIHXGYLGBTZMN-UHFFFAOYSA-N
DeepSMILES: OCCCCC=CCCC6CCCC6Ccc5cC)ncc6cN)cs5)C=O)cccccc6)))))))))))))))))C))))))))C6))C
Scaffold Graph/Node/Bond level: O=C(c1ccccc1)c1cc2c3c(cnc2s1)C1CCC2C4CCCCC4=CCC2C1C3
Scaffold Graph/Node level: OC(C1CCCCC1)C1CC2C(NCC3C2CC2C4CCC5CCCCC5C4CCC32)S1
Scaffold Graph level: CC(C1CCCCC1)C1CC2CCC3C(CC4C5CCC6CCCCC6C5CCC34)C2C1
Functional groups: CO; CC=C(C)C; cnc; cN; csc; cC(c)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Androstane steroids
Synonymous chemical names:
ketone (c29h56o), ketone
External chemical identifiers:
CID:CID_4348752
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
13-Amino-4-hydroxy-9,6a,8a-trimethyl(1,3,4,5,6,7,8,14,14a,14b,6a,6b,8a-trideca hydrobenzo[1''',2'''-3'',4'']benzo[1'',2''-4',3']benzo[1',2'-5,1]cyclopenta[3, 2-d]thiopheno[2,3-b]pyridin-12-yl) phenyl
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 512.72
Log P RDKit 6.76
Topological polar surface area (Å2) RDKit 76.21
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 32
Number of heavy atoms RDKit 37
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.19
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 16
Number of sp3 hybridized carbon atoms RDKit 16
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 2
Number of aromatic rings RDKit 3
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
13-Amino-4-hydroxy-9,6a,8a-trimethyl(1,3,4,5,6,7,8,14,14a,14b,6a,6b,8a-trideca hydrobenzo[1''',2'''-3'',4'']benzo[1'',2''-4',3']benzo[1',2'-5,1]cyclopenta[3, 2-d]thiopheno[2,3-b]pyridin-12-yl) phenyl
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 4
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.29
13-Amino-4-hydroxy-9,6a,8a-trimethyl(1,3,4,5,6,7,8,14,14a,14b,6a,6b,8a-trideca hydrobenzo[1''',2'''-3'',4'']benzo[1'',2''-4',3']benzo[1',2'-5,1]cyclopenta[3, 2-d]thiopheno[2,3-b]pyridin-12-yl) phenyl
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.05
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No