IMPPAT Phytochemical information: 
1-[(3aS,4S,5S,7aR)-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone
1-[(3aS,4S,5S,7aR)-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone
Summary

SMILES: CC(=O)[C@H]1[C@@H](CC[C@@]2([C@H]1CCC2)C)C(C)C
InChI: InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-13(15)14(12)11(3)16/h10,12-14H,5-9H2,1-4H3/t12-,13-,14-,15+/m0/s1
InChIKey: SSCVGFQOFLDIGI-ZQDZILKHSA-N
DeepSMILES: CC=O)[C@H][C@@H]CC[C@@][C@H]6CCC5))))C))))CC)C
Scaffold Graph/Node/Bond level: C1CCC2CCCC2C1
Scaffold Graph/Node level: C1CCC2CCCC2C1
Scaffold Graph level: C1CCC2CCCC2C1
Functional groups: 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: Sesquiterpenoids
NP Classifier Class: Iphionane sesquiterpenoids|Isodaucane sesquiterpenoids|Oplopane sesquiterpenoids
Synonymous chemical names:
faurinone
External chemical identifiers:
CID:CID_102577163; ZINC:ZINC000231158477
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1-[(3aS,4S,5S,7aR)-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 222.37
Log P RDKit 4.06
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.27
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 0.93
Number of rotatable bonds RDKit 2
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
1-[(3aS,4S,5S,7aR)-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone
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 Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.69
1-[(3aS,4S,5S,7aR)-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.34
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No