IMPPAT Phytochemical information: 
Cyclopentene, 1-heptyl-

Cyclopentene, 1-heptyl-
Summary

SMILES: CCCCCCCC1=CCCC1
InChI: InChI=1S/C12H22/c1-2-3-4-5-6-9-12-10-7-8-11-12/h10H,2-9,11H2,1H3
InChIKey: FALRQTIXQCGLJF-UHFFFAOYSA-N
DeepSMILES: CCCCCCCC=CCCC5
Scaffold Graph/Node/Bond level: C1=CCCC1
Scaffold Graph/Node level: C1CCCC1
Scaffold Graph level: C1CCCC1
Functional groups: CC=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Unsaturated hydrocarbons
ClassyFire Subclass: Branched unsaturated hydrocarbons
Synonymous chemical names:
1-hepthyl-1-cyclopentene
External chemical identifiers:
CID:CID_138181; SureChEMBL:SCHEMBL9205180
Chemical structure download


Cyclopentene, 1-heptyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 166.31
Log P RDKit 4.46
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 0
Stereochemical complexity RDKit 0
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 6
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


Cyclopentene, 1-heptyl-
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.403545


Cyclopentene, 1-heptyl-
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 No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.78
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No