IMPPAT Phytochemical information: 
11-Nor-8-hydroxy-9-drimenone
11-Nor-8-hydroxy-9-drimenone
Summary

SMILES: O=C1[C@](C)(O)CCC2[C@]1(C)CCCC2(C)C
InChI: InChI=1S/C14H24O2/c1-12(2)7-5-8-13(3)10(12)6-9-14(4,16)11(13)15/h10,16H,5-9H2,1-4H3/t10?,13-,14+/m0/s1
InChIKey: KXQDMRUVBISRKM-INPHSSGZSA-N
DeepSMILES: O=C[C@]C)O)CCC[C@]6C)CCCC6C)C
Scaffold Graph/Node/Bond level: O=C1CCCC2CCCCC12
Scaffold Graph/Node level: OC1CCCC2CCCCC12
Scaffold Graph level: CC1CCCC2CCCCC12
Functional groups: CC(=O)C; CO
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: Sesquiterpenoids
NP Classifier Class: Drimane sesquiterpenoids
Synonymous chemical names:
11-nor-8-hydroxy-9-drimenone
External chemical identifiers:
CID:CID_101683063
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
11-Nor-8-hydroxy-9-drimenone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 224.34
Log P RDKit 2.93
Topological polar surface area (Å2) RDKit 37.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.21
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.93
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
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 2
11-Nor-8-hydroxy-9-drimenone
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.69
11-Nor-8-hydroxy-9-drimenone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.47
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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