Phytochemical Database for Neurological Disease

Phytochemical Name : Belamphenone

Pubchem CID : 11817393

Molecular formula: C14H12O4

Molecular weight : 244.240

Canonical SMILES : C1=CC(=CC=C1C(=O)CC2=CC(=CC(=C2)O)O)O

Synonymes : Belamphenone|2-(3,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)ethanone|CHEMBL526549

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H12O4

Molecular weight (g/mol) : 244.240

Num. heavy atoms : 18

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.070

Num. rotatable bonds : 3

Num. H-bond acceptors : 4

Num. H-bond donors : 3

Molar Refractivity : 67.190

Plasma TPSA : 77.760

Lipophilicity

Log P_o/w (iLOGP) : 1.190

Log P_o/w (XLOGP3) : 2.130

Log P_o/w (WLOGP) : 2.230

Log P_o/w (MLOGP) : 1.410

Log P_o/w (SILICOS-IT) : 2.280

Consensus Log P_o/w : 1.850

Water Solubility

Log S (ESOL) : -2.990

Solubility : 2.49E-01 mg/ml; 1.02E-03 mol/l

Class : Soluble

Log S (Ali) : -3.390

Solubility : 9.85E-02 mg/ml; 4.03E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.550

Solubility : 6.90E-02 mg/ml; 2.82E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.167

BBB permeant : -0.685

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) : -2.746

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Stilbenes

Parent Level 1 : Stilbenes