Phytochemical Database for Neurological Disease

Phytochemical Name : 2-[(1R)-2,3-bis(hydroxymethyl)cyclopent-2-en-1-yl]ethanol

Pubchem CID : 5316559

Molecular formula: C9H16O3

Molecular weight : 172.220

Canonical SMILES : C1CC(=C(C1CCO)CO)CO

Synonymes :

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C9H16O3

Molecular weight (g/mol) : 172.220

Num. heavy atoms : 12

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.780

Num. rotatable bonds : 4

Num. H-bond acceptors : 3

Num. H-bond donors : 3

Molar Refractivity : 46.270

Plasma TPSA : 60.690

Lipophilicity

Log P_o/w (iLOGP) : 1.740

Log P_o/w (XLOGP3) : -1.280

Log P_o/w (WLOGP) : 0.060

Log P_o/w (MLOGP) : 0.190

Log P_o/w (SILICOS-IT) : 1.100

Consensus Log P_o/w : 0.360

Water Solubility

Log S (ESOL) : 0.160

Solubility : 2.50E+02 mg/ml; 1.45E+00 mol/l

Class : Highly soluble

Log S (Ali) : 0.500

Solubility : 5.48E+02 mg/ml; 3.18E+00 mol/l

Class : Highly soluble

Log S (SILICOS-IT) : -0.900

Solubility : 2.18E+01 mg/ml; 1.27E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 63.093

BBB permeant : -0.249

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) : -4.222

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Monoterpenoids

Parent Level 1 : Iridoids and derivatives