Phytochemical Database for Neurological Disease

Phytochemical Name : (3R)-4'-Methoxy-2',3,7-trihydroxyisoflavanone

Pubchem CID : 5319494

Molecular formula: C16H14O6

Molecular weight : 302.280

Canonical SMILES : COC1=CC(=C(C=C1)C2(COC3=C(C2=O)C=CC(=C3)O)O)O

Synonymes : (3R)-4'-Methoxy-2',3,7-trihydroxyisoflavanone

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 : 77.080

Plasma TPSA : 96.220

Lipophilicity

Log P_o/w (iLOGP) : 1.490

Log P_o/w (XLOGP3) : 1.570

Log P_o/w (WLOGP) : 1.460

Log P_o/w (MLOGP) : 0.150

Log P_o/w (SILICOS-IT) : 2.060

Consensus Log P_o/w : 1.350

Water Solubility

Log S (ESOL) : -2.970

Solubility : 3.20E-01 mg/ml; 1.06E-03 mol/l

Class : Soluble

Log S (Ali) : -3.200

Solubility : 1.90E-01 mg/ml; 6.29E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.750

Solubility : 5.33E-02 mg/ml; 1.76E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 78.969

BBB permeant : -0.752

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) : -2.737

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Isoflavonoids

Subclass : O-methylated isoflavonoids

Parent Level 1 : 4'-O-methylated isoflavonoids