Phytochemical Database for Neurological Disease

Phytochemical Name : Dimethoxyallylbenzene

Pubchem CID : 53426827

Molecular formula: C11H14O2

Molecular weight : 178.230

Canonical SMILES : COC(=CCC1=CC=CC=C1)OC

Synonymes : dimethoxyallylbenzene|SCHEMBL9578561|AKOS024263188

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H14O2

Molecular weight (g/mol) : 178.230

Num. heavy atoms : 13

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.470

Num. rotatable bonds : 4

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 85.130

Plasma TPSA : 43.370

Lipophilicity

Log P_o/w (iLOGP) : 2.810

Log P_o/w (XLOGP3) : 3.800

Log P_o/w (WLOGP) : 3.440

Log P_o/w (MLOGP) : 2.360

Log P_o/w (SILICOS-IT) : 4.760

Consensus Log P_o/w : 3.430

Water Solubility

Log S (ESOL) : -4.270

Solubility : 1.58E-02 mg/ml; 5.33E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.410

Solubility : 1.17E-02 mg/ml; 3.93E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.570

Solubility : 8.07E-04 mg/ml; 2.72E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.658

BBB permeant : 0.403

P-gp substrate : Yes

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) : -1.662

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Parent Level 1 : Benzene and substituted derivatives