IMPPAT Phytochemical information: 
1,2,3,4,4a,5,6,7-Octahydro-4abeta-methyl-2alpha-(1-methylethenyl)naphthalene
1,2,3,4,4a,5,6,7-Octahydro-4abeta-methyl-2alpha-(1-methylethenyl)naphthalene
Summary

SMILES: CC(=C)[C@@H]1CC[C@]2(C(=CCCC2)C1)C
InChI: InChI=1S/C14H22/c1-11(2)12-7-9-14(3)8-5-4-6-13(14)10-12/h6,12H,1,4-5,7-10H2,2-3H3/t12-,14+/m1/s1
InChIKey: NRAQHNWGSYHACF-OCCSQVGLSA-N
DeepSMILES: CC=C)[C@@H]CC[C@]C=CCCC6))))C6))C
Scaffold Graph/Node/Bond level: C1=C2CCCCC2CCC1
Scaffold Graph/Node level: C1CCC2CCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: CC=C(C)C; C=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Unsaturated hydrocarbons
ClassyFire Subclass: Branched unsaturated hydrocarbons
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Eudesmane sesquiterpenoids
Synonymous chemical names:
(2r,4as)4a-methyl-2-(1-methylethenyl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
External chemical identifiers:
CID:CID_101637393
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1,2,3,4,4a,5,6,7-Octahydro-4abeta-methyl-2alpha-(1-methylethenyl)naphthalene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 190.33
Log P RDKit 4.48
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.14
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.71
Number of rotatable bonds RDKit 1
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 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
1,2,3,4,4a,5,6,7-Octahydro-4abeta-methyl-2alpha-(1-methylethenyl)naphthalene
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 0.53
1,2,3,4,4a,5,6,7-Octahydro-4abeta-methyl-2alpha-(1-methylethenyl)naphthalene
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 No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.92
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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