Phytochemical Database for Neurological Disease

Phytochemical Name : Euphorbetin

Pubchem CID : 5317297

Molecular formula: C18H10O8

Molecular weight : 354.300

Canonical SMILES : C1=CC(=O)OC2=C1C(=C(C(=C2)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O

Synonymes : Euphorbetin|35897-99-5|5-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one|SCHEMBL18172254|HY-N7671|AKOS040763728|CS-0135174

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H10O8

Molecular weight (g/mol) : 354.300

Num. heavy atoms : 26

Num. arom. heavy atoms : 20

Fraction Csp3 : 0.000

Num. rotatable bonds : 1

Num. H-bond acceptors : 8

Num. H-bond donors : 4

Molar Refractivity : 92.050

Plasma TPSA : 141.340

Lipophilicity

Log P_o/w (iLOGP) : 2.120

Log P_o/w (XLOGP3) : 2.100

Log P_o/w (WLOGP) : 2.390

Log P_o/w (MLOGP) : 0.760

Log P_o/w (SILICOS-IT) : 2.490

Consensus Log P_o/w : 1.970

Water Solubility

Log S (ESOL) : -3.860

Solubility : 4.86E-02 mg/ml; 1.37E-04 mol/l

Class : Soluble

Log S (Ali) : -4.700

Solubility : 7.09E-03 mg/ml; 2.00E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.000

Solubility : 3.54E-03 mg/ml; 1.00E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 83.026

BBB permeant : -1.322

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Biphenols

Parent Level 1 : Biphenols