Phytochemical Database for Neurological Disease

Phytochemical Name : Sophoraisoflavanone A

Pubchem CID : 442822

Molecular formula: C21H22O6

Molecular weight : 370.400

Canonical SMILES : CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C

Synonymes : Sophoraisoflavanone A|69573-59-7|DTXSID00331962|LMPK12050480

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H22O6

Molecular weight (g/mol) : 370.400

Num. heavy atoms : 27

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.290

Num. rotatable bonds : 4

Num. H-bond acceptors : 6

Num. H-bond donors : 3

Molar Refractivity : 101.780

Plasma TPSA : 96.220

Lipophilicity

Log P_o/w (iLOGP) : 3.100

Log P_o/w (XLOGP3) : 4.460

Log P_o/w (WLOGP) : 3.680

Log P_o/w (MLOGP) : 1.500

Log P_o/w (SILICOS-IT) : 3.810

Consensus Log P_o/w : 3.310

Water Solubility

Log S (ESOL) : -5.010

Solubility : 3.61E-03 mg/ml; 9.75E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -6.200

Solubility : 2.34E-04 mg/ml; 6.31E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -4.760

Solubility : 6.42E-03 mg/ml; 1.73E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 83.037

BBB permeant : -0.775

P-gp substrate : No

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) : -2.736

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Isoflavonoids

Subclass : Isoflavans

Parent Level 1 : Isoflavanones