Phytochemical Database for Neurological Disease

Phytochemical Name : 3'-Methoxyglabridin

Pubchem CID : 5319439

Molecular formula: C21H22O5

Molecular weight : 354.400

Canonical SMILES : CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)O)OC)O)C

Synonymes : 3'-Methoxyglabridin|SCHEMBL10730635|LMPK12080018

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H22O5

Molecular weight (g/mol) : 354.400

Num. heavy atoms : 26

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.330

Num. rotatable bonds : 2

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 99.740

Plasma TPSA : 68.150

Lipophilicity

Log P_o/w (iLOGP) : 3.490

Log P_o/w (XLOGP3) : 3.860

Log P_o/w (WLOGP) : 3.900

Log P_o/w (MLOGP) : 2.390

Log P_o/w (SILICOS-IT) : 3.800

Consensus Log P_o/w : 3.490

Water Solubility

Log S (ESOL) : -4.680

Solubility : 7.43E-03 mg/ml; 2.10E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.990

Solubility : 3.64E-03 mg/ml; 1.03E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.050

Solubility : 3.12E-03 mg/ml; 8.81E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.290

BBB permeant : -0.223

P-gp substrate : Yes

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) : -2.889

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Isoflavonoids

Subclass : Pyranoisoflavonoids

Parent Level 1 : Pyranoisoflavonoids