IMPPAT Phytochemical information: 
1-(2-Methylenecyclopropyl)cyclopentanol

1-(2-Methylenecyclopropyl)cyclopentanol
Summary

SMILES: C=C1CC1C1(O)CCCC1
InChI: InChI=1S/C9H14O/c1-7-6-8(7)9(10)4-2-3-5-9/h8,10H,1-6H2
InChIKey: YIJFUFFHKLPQEG-UHFFFAOYSA-N
DeepSMILES: C=CCC3CO)CCCC5
Scaffold Graph/Node/Bond level: C=C1CC1C1CCCC1
Scaffold Graph/Node level: CC1CC1C1CCCC1
Scaffold Graph level: CC1CC1C1CCCC1
Functional groups: C=C1CC1; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
cyclopentanol 1-(methylenecyclopropyl)-
External chemical identifiers:
CID:CID_572961
Chemical structure download


1-(2-Methylenecyclopropyl)cyclopentanol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 138.21
Log P RDKit 1.87
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 9
Number of heavy atoms RDKit 10
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.11
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.78
Number of rotatable bonds RDKit 1
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 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


1-(2-Methylenecyclopropyl)cyclopentanol
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 0.548292


1-(2-Methylenecyclopropyl)cyclopentanol
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.31
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