IMPPAT Phytochemical information: 
Bicyclo[7.2.0]undec-4-ene
Bicyclo[7.2.0]undec-4-ene
Summary

SMILES: C\1=C\CCC2C(CCC1)CC2
InChI: InChI=1S/C11H18/c1-2-4-6-10-8-9-11(10)7-5-3-1/h1-2,10-11H,3-9H2/b2-1-
InChIKey: DTHZPEJKTHPMPF-UPHRSURJSA-N
DeepSMILES: C=C\CCCCCCC/9)))CC4
Scaffold Graph/Node/Bond level: C1=CCCC2CCC2CCC1
Scaffold Graph/Node level: C1CCCC2CCC2CCC1
Scaffold Graph level: C1CCCC2CCC2CCC1
Functional groups: C/C=C\C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Polycyclic hydrocarbons
NP Classifier Biosynthetic pathway: Fatty acids
Synonymous chemical names:
bicyclo[7.2.0]undec-4-ene
External chemical identifiers:
CID:CID_129848326; SureChEMBL:SCHEMBL2831616
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Bicyclo[7.2.0]undec-4-ene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 150.27
Log P RDKit 3.53
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 11
Number of heavy atoms RDKit 11
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 0.18
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.82
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
Bicyclo[7.2.0]undec-4-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 1
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 0.463295
Bicyclo[7.2.0]undec-4-ene
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 -5.09
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes