Phytochemical Database for Neurological Disease

Phytochemical Name : 5,7,8,4'-Tetrahydroxy-3-methoxyflavone

Pubchem CID : 5319442

Molecular formula: C16H12O7

Molecular weight : 316.260

Canonical SMILES : COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC=C(C=C3)O

Synonymes : 3-Methylherbacetin|5,7,8,4'-Tetrahydroxy-3-methoxyflavone|LMPK12113152

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H12O7

Molecular weight (g/mol) : 316.260

Num. heavy atoms : 23

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.060

Num. rotatable bonds : 2

Num. H-bond acceptors : 7

Num. H-bond donors : 4

Molar Refractivity : 82.500

Plasma TPSA : 120.360

Lipophilicity

Log P_o/w (iLOGP) : 1.970

Log P_o/w (XLOGP3) : 2.490

Log P_o/w (WLOGP) : 2.290

Log P_o/w (MLOGP) : -0.310

Log P_o/w (SILICOS-IT) : 2.060

Consensus Log P_o/w : 1.700

Water Solubility

Log S (ESOL) : -3.750

Solubility : 5.59E-02 mg/ml; 1.77E-04 mol/l

Class : Soluble

Log S (Ali) : -4.660

Solubility : 6.88E-03 mg/ml; 2.17E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.940

Solubility : 3.65E-02 mg/ml; 1.15E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 82.558

BBB permeant : -1.409

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 : 3-O-methylated flavonoids