IMPPAT Phytochemical information: 
Cyclopentane

Cyclopentane
Summary

SMILES: C1CCCC1
InChI: InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2
InChIKey: RGSFGYAAUTVSQA-UHFFFAOYSA-N
DeepSMILES: CCCCC5
Scaffold Graph/Node/Bond level: C1CCCC1
Scaffold Graph/Node level: C1CCCC1
Scaffold Graph level: C1CCCC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Saturated hydrocarbons
ClassyFire Subclass: Cycloalkanes
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty esters
Synonymous chemical names:
cyclopentane
External chemical identifiers:
CID:CID_9253; ChEMBL:CHEMBL1370850; ChEBI:CHEBI:23492; ZINC:ZINC000001690078; FDASRS:T86PB90RNU; SureChEMBL:SCHEMBL2495; MolPort-001-789-854
Chemical structure download


Cyclopentane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 70.14
Log P RDKit 1.95
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 5
Number of heavy atoms RDKit 5
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 0
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
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 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


Cyclopentane
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 3
Ghose rule RDKit Failed
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 0.41


Cyclopentane
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 -4.60
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No