Phytochemical Database for Neurological Disease

Phytochemical Name : 3,3',5-Trimethoxybibenzyl

Pubchem CID : 15693460

Molecular formula: C17H20O3

Molecular weight : 272.340

Canonical SMILES : COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)OC

Synonymes : 3,3',5-Trimethoxybibenzyl|CHEMBL444998|SCHEMBL1975466

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H20O3

Molecular weight (g/mol) : 272.340

Num. heavy atoms : 20

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.290

Num. rotatable bonds : 6

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 80.180

Plasma TPSA : 27.690

Lipophilicity

Log P_o/w (iLOGP) : 3.580

Log P_o/w (XLOGP3) : 4.050

Log P_o/w (WLOGP) : 3.500

Log P_o/w (MLOGP) : 3.090

Log P_o/w (SILICOS-IT) : 4.320

Consensus Log P_o/w : 3.710

Water Solubility

Log S (ESOL) : -4.130

Solubility : 2.03E-02 mg/ml; 7.45E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.340

Solubility : 1.26E-02 mg/ml; 4.62E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -6.110

Solubility : 2.13E-04 mg/ml; 7.82E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.976

BBB permeant : 0.529

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.291

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Stilbenes

Parent Level 1 : Stilbenes