Phytochemical Database for Neurological Disease

Phytochemical Name : 5,8-Dihydroxy-6,7-dimethoxyflavone

Pubchem CID : 153441

Molecular formula: C17H14O6

Molecular weight : 314.290

Canonical SMILES : COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)OC

Synonymes : 5,8-Dihydroxy-6,7-dimethoxyflavone|73202-52-5|6,7-Dimethoxy-5,8-dihydroxy flavone|5,8-dihydroxy-6,7-dimethoxy-2-phenylchromen-4-one|SCHEMBL8160531|DTXSID20223451|LMPK12111431|5,8-Dihydroxy-6,7-dimethoxy-2-phenyl-4H-chromen-4-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H14O6

Molecular weight (g/mol) : 314.290

Num. heavy atoms : 23

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.120

Num. rotatable bonds : 3

Num. H-bond acceptors : 6

Num. H-bond donors : 2

Molar Refractivity : 84.950

Plasma TPSA : 89.130

Lipophilicity

Log P_o/w (iLOGP) : 2.870

Log P_o/w (XLOGP3) : 2.960

Log P_o/w (WLOGP) : 2.890

Log P_o/w (MLOGP) : 0.470

Log P_o/w (SILICOS-IT) : 3.070

Consensus Log P_o/w : 2.450

Water Solubility

Log S (ESOL) : -3.970

Solubility : 3.37E-02 mg/ml; 1.07E-04 mol/l

Class : Soluble

Log S (Ali) : -4.490

Solubility : 1.01E-02 mg/ml; 3.20E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.220

Solubility : 1.91E-03 mg/ml; 6.08E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.634

BBB permeant : -0.347

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 : Yes

Log Kp (skin permeation) : -2.740

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : O-methylated flavonoids

Parent Level 1 : 7-O-methylated flavonoids