IMPPAT Phytochemical information: 
1,7,7-Trimethyl-2-vinylbicyclo[2.2.1]hept-2-ene
1,7,7-Trimethyl-2-vinylbicyclo[2.2.1]hept-2-ene
Summary

SMILES: C=CC1=CC2C(C1(C)CC2)(C)C
InChI: InChI=1S/C12H18/c1-5-9-8-10-6-7-12(9,4)11(10,2)3/h5,8,10H,1,6-7H2,2-4H3
InChIKey: DNDLHRMVKMCSOS-UHFFFAOYSA-N
DeepSMILES: C=CC=CCCC5C)CC5)))C)C
Scaffold Graph/Node/Bond level: C1=CC2CCC1C2
Scaffold Graph/Node level: C1CC2CCC1C2
Scaffold Graph level: C1CC2CCC1C2
Functional groups: C=CC(=CC)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Unsaturated hydrocarbons
ClassyFire Subclass: Branched unsaturated hydrocarbons
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
1,7,7-Trimethyl-2-vinylbicyclo[2.2.1]hept-2-ene
External chemical identifiers:
CID:CID_576719
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1,7,7-Trimethyl-2-vinylbicyclo[2.2.1]hept-2-ene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 162.28
Log P RDKit 3.55
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 4
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.67
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
1,7,7-Trimethyl-2-vinylbicyclo[2.2.1]hept-2-ene
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 0.55
1,7,7-Trimethyl-2-vinylbicyclo[2.2.1]hept-2-ene
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 -4.54
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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