Phytochemical Database for Neurological Disease

Phytochemical Name : Sativanone

Pubchem CID : 13886678

Molecular formula: C17H16O5

Molecular weight : 300.300

Canonical SMILES : COC1=CC(=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O)OC

Synonymes : Sativanone|7-Hydroxy-2',4'-dimethoxyisoflavanone|3-(2,4-dimethoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one|70561-31-8|CHEBI:174867|LMPK12050464|3-(2,4-Dimethoxyphenyl)-7-hydroxy-2,3-dihydro-4H-1-benzopyran-4-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H16O5

Molecular weight (g/mol) : 300.300

Num. heavy atoms : 22

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.240

Num. rotatable bonds : 3

Num. H-bond acceptors : 5

Num. H-bond donors : 1

Molar Refractivity : 80.510

Plasma TPSA : 64.990

Lipophilicity

Log P_o/w (iLOGP) : 2.560

Log P_o/w (XLOGP3) : 2.660

Log P_o/w (WLOGP) : 2.770

Log P_o/w (MLOGP) : 1.200

Log P_o/w (SILICOS-IT) : 3.090

Consensus Log P_o/w : 2.460

Water Solubility

Log S (ESOL) : -3.580

Solubility : 7.84E-02 mg/ml; 2.61E-04 mol/l

Class : Soluble

Log S (Ali) : -3.680

Solubility : 6.33E-02 mg/ml; 2.11E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.810

Solubility : 4.62E-03 mg/ml; 1.54E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.627

BBB permeant : -0.001

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.828

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