Phytochemical Database for Neurological Disease

Phytochemical Name : (2-Pentylphenyl)methanol

Pubchem CID : 10058085

Molecular formula: C12H18O

Molecular weight : 178.270

Canonical SMILES : CCCCCC1=CC=CC=C1CO

Synonymes : (2-pentylphenyl)methanol|110683-66-4|Benzenemethanol, 2-pentyl- (9CI)|Benzenemethanol,2-pentyl-|2-pentylbenzyl alcohol|SCHEMBL357023|DTXSID00434841

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H18O

Molecular weight (g/mol) : 178.270

Num. heavy atoms : 13

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.500

Num. rotatable bonds : 5

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 56.760

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 2.810

Log P_o/w (XLOGP3) : 3.460

Log P_o/w (WLOGP) : 2.760

Log P_o/w (MLOGP) : 3.060

Log P_o/w (SILICOS-IT) : 3.560

Consensus Log P_o/w : 3.130

Water Solubility

Log S (ESOL) : -3.140

Solubility : 1.30E-01 mg/ml; 7.30E-04 mol/l

Class : Soluble

Log S (Ali) : -3.570

Solubility : 4.84E-02 mg/ml; 2.71E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.230

Solubility : 1.05E-02 mg/ml; 5.87E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.323

BBB permeant : 0.639

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.599

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Benzyl alcohols

Parent Level 1 : Benzyl alcohols