PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 2-Methylenecyclopentanol
PCNDIDOT0644
Pubchem CID : 550922
Molecular formula: C6H10O

Molecular weight : 98.140

Canonical SMILES : C=C1CCCC1O

Synonymes : 2-methylenecyclopentanol|2-methylidenecyclopentan-1-ol|20461-31-8|2-Methylene cyclopentanol|2-Methylene-cyclopentanol|2-methylene-cyclopentan-1-ol|DTXSID60338750|EN300-6493088

Structure
3D structure 2D structure
550922
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C6H10O
Molecular weight (g/mol) : 98.140
Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.670
Num. rotatable bonds : 0
Num. H-bond acceptors : 1
Num. H-bond donors : 1
Molar Refractivity : 29.530
Plasma TPSA : 20.230

Lipophilicity

Log Po/w (iLOGP) : 1.740
Log Po/w (XLOGP3) : 0.590
Log Po/w (WLOGP) : 1.090
Log Po/w (MLOGP) : 1.000
Log Po/w (SILICOS-IT) : 1.550
Consensus Log Po/w : 1.190

Water Solubility

Log S (ESOL) : -0.820
Solubility : 1.48E+01 mg/ml; 1.51E-01 mol/l
Class : Very soluble
Log S (Ali) : -0.590
Solubility : 2.53E+01 mg/ml; 2.58E-01 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.770
Solubility : 1.68E+01 mg/ml; 1.71E-01 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.976
BBB permeant : -0.013
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.845

Druglikeness

Lipinski : 0
Ghose : 3
Veber : 0
Egan : 0
Muegge : 2
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organic oxygen compounds
Class : Organooxygen compounds
Subclass : Alcohols and polyols
Parent Level 1 : Secondary alcohols