IMPPAT Phytochemical information: 
Cyclopentane, 1-methyl-3-(1-methylethyl)-

Cyclopentane, 1-methyl-3-(1-methylethyl)-
Summary

SMILES: CC1CCC(C1)C(C)C
InChI: InChI=1S/C9H18/c1-7(2)9-5-4-8(3)6-9/h7-9H,4-6H2,1-3H3
InChIKey: CDTDMKCVKCGRPD-UHFFFAOYSA-N
DeepSMILES: CCCCCC5)CC)C
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|Terpenoids
NP Classifier Superclass: Fatty acyls|Monoterpenoids
NP Classifier Class: Hydrocarbons|Menthane monoterpenoids|Monocyclic monoterpenoids
Synonymous chemical names:
1-methyl-3-(1-methylethyl)-cyclopentane, cis-1-methyl-3-isopropyl-cyclopentane
External chemical identifiers:
CID:CID_521465; SureChEMBL:SCHEMBL1167455
Chemical structure download


Cyclopentane, 1-methyl-3-(1-methylethyl)-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 126.24
Log P RDKit 3.08
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 9
Number of heavy atoms RDKit 9
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 0.22
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 1
Number of rotatable bonds RDKit 1
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, 1-methyl-3-(1-methylethyl)-
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 1
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 0.51


Cyclopentane, 1-methyl-3-(1-methylethyl)-
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 -4.22
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