Phytochemical Database for Neurological Disease

Phytochemical Name : 5,7,4'-Trihydroxy-8-methoxyflavanone

Pubchem CID : 42608119

Molecular formula: C16H14O6

Molecular weight : 302.280

Canonical SMILES : COC1=C(C=C(C2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)O

Synonymes : 5,7,4'-Trihydroxy-8-methoxyflavanone|LMPK12140670

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H14O6

Molecular weight (g/mol) : 302.280

Num. heavy atoms : 22

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.190

Num. rotatable bonds : 2

Num. H-bond acceptors : 6

Num. H-bond donors : 3

Molar Refractivity : 78.060

Plasma TPSA : 96.220

Lipophilicity

Log P_o/w (iLOGP) : 2.120

Log P_o/w (XLOGP3) : 2.490

Log P_o/w (WLOGP) : 2.190

Log P_o/w (MLOGP) : 0.410

Log P_o/w (SILICOS-IT) : 2.080

Consensus Log P_o/w : 1.860

Water Solubility

Log S (ESOL) : -3.550

Solubility : 8.43E-02 mg/ml; 2.79E-04 mol/l

Class : Soluble

Log S (Ali) : -4.160

Solubility : 2.11E-02 mg/ml; 6.99E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.530

Solubility : 8.84E-02 mg/ml; 2.92E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 77.901

BBB permeant : -0.943

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.741

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