Phytochemical Database for Neurological Disease

Phytochemical Name : 4'-Methylpinosylvin

Pubchem CID : 44566996

Molecular formula: C15H14O2

Molecular weight : 226.270

Canonical SMILES : CC1=C(C=C(C=C1O)C=CC2=CC=CC=C2)O

Synonymes : 4'-methylpinosylvin|4'-Methylpinosylvine|Compound NP-003672|CHEMBL463252|SCHEMBL5960441|SCHEMBL5960445|AKOS040739862

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H14O2

Molecular weight (g/mol) : 226.270

Num. heavy atoms : 17

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.070

Num. rotatable bonds : 2

Num. H-bond acceptors : 2

Num. H-bond donors : 2

Molar Refractivity : 70.820

Plasma TPSA : 40.460

Lipophilicity

Log P_o/w (iLOGP) : 2.410

Log P_o/w (XLOGP3) : 3.850

Log P_o/w (WLOGP) : 3.360

Log P_o/w (MLOGP) : 3.130

Log P_o/w (SILICOS-IT) : 3.560

Consensus Log P_o/w : 3.260

Water Solubility

Log S (ESOL) : -4.060

Solubility : 1.98E-02 mg/ml; 8.74E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.400

Solubility : 9.09E-03 mg/ml; 4.02E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.250

Solubility : 1.28E-02 mg/ml; 5.64E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.951

BBB permeant : 0.081

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) : -2.746

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Stilbenes

Parent Level 1 : Stilbenes