Phytochemical Database for Neurological Disease

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

Pubchem CID : 21721900

Molecular formula: C18H16O8

Molecular weight : 360.300

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

Synonymes : 5,2',5'-Trihydroxy-6,7,8-trimethoxyflavone|LMPK12111426

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H16O8

Molecular weight (g/mol) : 360.300

Num. heavy atoms : 26

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.170

Num. rotatable bonds : 4

Num. H-bond acceptors : 8

Num. H-bond donors : 3

Molar Refractivity : 93.470

Plasma TPSA : 118.590

Lipophilicity

Log P_o/w (iLOGP) : 2.840

Log P_o/w (XLOGP3) : 2.580

Log P_o/w (WLOGP) : 2.600

Log P_o/w (MLOGP) : -0.350

Log P_o/w (SILICOS-IT) : 2.650

Consensus Log P_o/w : 2.070

Water Solubility

Log S (ESOL) : -3.890

Solubility : 4.63E-02 mg/ml; 1.29E-04 mol/l

Class : Soluble

Log S (Ali) : -4.720

Solubility : 6.88E-03 mg/ml; 1.91E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.740

Solubility : 6.56E-03 mg/ml; 1.82E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.118

BBB permeant : -1.501

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 : Yes

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