IMPPAT Phytochemical information: 
cis-1,2,3,5,6,7,8,8a-Octahydro-1,8a-dimethyl-7-(1-methylethylidene)naphthalene
cis-1,2,3,5,6,7,8,8a-Octahydro-1,8a-dimethyl-7-(1-methylethylidene)naphthalene
Summary

SMILES: CC(=C1CCC2=CCC[C@@H]([C@]2(C1)C)C)C
InChI: InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12H,5-6,8-10H2,1-4H3/t12-,15+/m0/s1
InChIKey: USADAYYQBBHRCI-SWLSCSKDSA-N
DeepSMILES: CC=CCCC=CCC[C@@H][C@]6C%10)C))C)))))))))C
Scaffold Graph/Node/Bond level: C=C1CCC2=CCCCC2C1
Scaffold Graph/Node level: CC1CCC2CCCCC2C1
Scaffold Graph level: CC1CCC2CCCCC2C1
Functional groups: CC(=C(C)C)C; CC=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesquiterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Eremophilane sesquiterpenoids
Synonymous chemical names:
eremophila-1(10),7(11)-diene
External chemical identifiers:
CID:CID_21591454; SureChEMBL:SCHEMBL11822862
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
cis-1,2,3,5,6,7,8,8a-Octahydro-1,8a-dimethyl-7-(1-methylethylidene)naphthalene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 204.36
Log P RDKit 4.87
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 15
Number of heavy atoms RDKit 15
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 0.13
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.73
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 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
cis-1,2,3,5,6,7,8,8a-Octahydro-1,8a-dimethyl-7-(1-methylethylidene)naphthalene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.493794
cis-1,2,3,5,6,7,8,8a-Octahydro-1,8a-dimethyl-7-(1-methylethylidene)naphthalene
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 No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.37
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