Phytochemical Database for Neurological Disease

Phytochemical Name : (R)-alpha-Isopropenylbenzenemethanol

Pubchem CID : 7015153

Molecular formula: C10H12O

Molecular weight : 148.200

Canonical SMILES : CC(=C)C(C1=CC=CC=C1)O

Synonymes : SCHEMBL12468637|(R)-alpha-Isopropenylbenzenemethanol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H12O

Molecular weight (g/mol) : 148.200

Num. heavy atoms : 11

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.200

Num. rotatable bonds : 2

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 46.520

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 2.100

Log P_o/w (XLOGP3) : 2.500

Log P_o/w (WLOGP) : 1.970

Log P_o/w (MLOGP) : 2.400

Log P_o/w (SILICOS-IT) : 2.360

Consensus Log P_o/w : 2.270

Water Solubility

Log S (ESOL) : -2.610

Solubility : 3.68E-01 mg/ml; 2.48E-03 mol/l

Class : Soluble

Log S (Ali) : -2.570

Solubility : 3.99E-01 mg/ml; 2.69E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.680

Solubility : 3.07E-01 mg/ml; 2.07E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.412

BBB permeant : 0.459

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) : -1.643

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Phenylpropanes

Parent Level 1 : Phenylpropanes