Phytochemical Database for Neurological Disease

Phytochemical Name : 2',5,6-Trihydroxy-7,8-dimethoxyflavone

Pubchem CID : 15100720

Molecular formula: C17H14O7

Molecular weight : 330.290

Canonical SMILES : COC1=C(C(=C2C(=O)C=C(OC2=C1OC)C3=CC=CC=C3O)O)O

Synonymes : 2',5,6-Trihydroxy-7,8-dimethoxyflavone|5,6,2'-trihydroxy-7,8-dimethoxyflavone

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H14O7

Molecular weight (g/mol) : 330.290

Num. heavy atoms : 24

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.120

Num. rotatable bonds : 3

Num. H-bond acceptors : 7

Num. H-bond donors : 3

Molar Refractivity : 86.970

Plasma TPSA : 109.360

Lipophilicity

Log P_o/w (iLOGP) : 2.640

Log P_o/w (XLOGP3) : 2.610

Log P_o/w (WLOGP) : 2.590

Log P_o/w (MLOGP) : -0.070

Log P_o/w (SILICOS-IT) : 2.590

Consensus Log P_o/w : 2.070

Water Solubility

Log S (ESOL) : -3.830

Solubility : 4.91E-02 mg/ml; 1.49E-04 mol/l

Class : Soluble

Log S (Ali) : -4.560

Solubility : 9.18E-03 mg/ml; 2.78E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.630

Solubility : 7.71E-03 mg/ml; 2.33E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 88.561

BBB permeant : -1.258

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) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : O-methylated flavonoids

Parent Level 1 : 8-O-methylated flavonoids