IMPPAT Phytochemical information: 
Benzene, 1-methyl-4-[(1-methylethylidene)cyclopropyl]-
Benzene, 1-methyl-4-[(1-methylethylidene)cyclopropyl]-
Summary

SMILES: Cc1ccc(cc1)C1CC1=C(C)C
InChI: InChI=1S/C13H16/c1-9(2)12-8-13(12)11-6-4-10(3)5-7-11/h4-7,13H,8H2,1-3H3
InChIKey: CANLPUOPOQWSAJ-UHFFFAOYSA-N
DeepSMILES: Ccccccc6))CCC3=CC)C
Scaffold Graph/Node/Bond level: C=C1CC1c1ccccc1
Scaffold Graph/Node level: CC1CC1C1CCCCC1
Scaffold Graph level: CC1CC1C1CCCCC1
Functional groups: CC(C)=C1CC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Toluenes
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Cadinane sesquiterpenoids
Synonymous chemical names:
Benzene, 1-methyl-4-[(1-methylethylidene)cyclopropyl]-
External chemical identifiers:
CID:CID_593887
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Benzene, 1-methyl-4-[(1-methylethylidene)cyclopropyl]-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 172.27
Log P RDKit 3.82
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 13
Number of heavy atoms RDKit 13
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.08
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.38
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
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
Benzene, 1-methyl-4-[(1-methylethylidene)cyclopropyl]-
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 0.56
Benzene, 1-methyl-4-[(1-methylethylidene)cyclopropyl]-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.75
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 No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No