Phytochemical Database for Neurological Disease

Phytochemical Name : Kanzonol B

Pubchem CID : 10881804

Molecular formula: C20H18O4

Molecular weight : 322.400

Canonical SMILES : CC1(C=CC2=C(O1)C=CC(=C2)C=CC(=O)C3=C(C=C(C=C3)O)O)C

Synonymes : Kanzonol B|CHEMBL561840|CHEBI:184832|BDBM50441631|LMPK12120076|(E)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H18O4

Molecular weight (g/mol) : 322.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.150

Num. rotatable bonds : 3

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 94.420

Plasma TPSA : 66.760

Lipophilicity

Log P_o/w (iLOGP) : 3.100

Log P_o/w (XLOGP3) : 4.450

Log P_o/w (WLOGP) : 3.960

Log P_o/w (MLOGP) : 2.310

Log P_o/w (SILICOS-IT) : 3.930

Consensus Log P_o/w : 3.550

Water Solubility

Log S (ESOL) : -4.810

Solubility : 4.95E-03 mg/ml; 1.53E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.570

Solubility : 8.66E-04 mg/ml; 2.69E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.650

Solubility : 7.28E-03 mg/ml; 2.26E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.826

BBB permeant : -0.011

P-gp substrate : No

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) : -2.872

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Linear 1,3-diarylpropanoids

Subclass : Chalcones and dihydrochalcones

Parent Level 1 : 2'-Hydroxychalcones