IMPPAT Phytochemical information: 
Tricyclo(4.1.0.02,7)hept-3-ene

Tricyclo(4.1.0.02,7)hept-3-ene
Summary

SMILES: C1=CC2C3C(C1)C23
InChI: InChI=1S/C7H8/c1-2-4-6-5(3-1)7(4)6/h1-2,4-7H,3H2
InChIKey: DPUKPSVYXFHXAF-UHFFFAOYSA-N
DeepSMILES: C=CCCCC6)C43
Scaffold Graph/Node/Bond level: C1=CC2C3C(C1)C23
Scaffold Graph/Node level: C1CC2C3C(C1)C23
Scaffold Graph level: C1CC2C3C(C1)C23
Functional groups: CC=CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Polycyclic hydrocarbons
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Iridoids monoterpenoids
Synonymous chemical names:
homobenzvalene
External chemical identifiers:
CID:CID_142020; SureChEMBL:SCHEMBL15798081
Chemical structure download


Tricyclo(4.1.0.02,7)hept-3-ene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 92.14
Log P RDKit 1.44
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 7
Number of heavy atoms RDKit 7
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 0.29
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.71
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
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 3


Tricyclo(4.1.0.02,7)hept-3-ene
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 3
Ghose filter RDKit Failed
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 0.396483


Tricyclo(4.1.0.02,7)hept-3-ene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.80
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 No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No