IMPPAT Phytochemical information: 
3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
Summary

SMILES: CC=C1CCC2C1(C)CCCC2
InChI: InChI=1S/C12H20/c1-3-10-7-8-11-6-4-5-9-12(10,11)2/h3,11H,4-9H2,1-2H3
InChIKey: PLNRDADPGQMIIQ-UHFFFAOYSA-N
DeepSMILES: CC=CCCCC5C)CCCC6
Scaffold Graph/Node/Bond level: C=C1CCC2CCCCC12
Scaffold Graph/Node level: CC1CCC2CCCCC12
Scaffold Graph level: CC1CCC2CCCCC12
Functional groups: CC=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
Synonymous chemical names:
1h-indene, 1-ethylideneoctahydro-7a-methyl
External chemical identifiers:
CID:CID_590780
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 164.29
Log P RDKit 3.92
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 12
Number of heavy atoms RDKit 12
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 0.17
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.83
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
3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
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 Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.475903
3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
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 Low
Log Kp (Skin permeation, cm/s) SwissADME -4.25
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No