Phytochemical Database for Neurological Disease

Phytochemical Name : 3,2',4',6'-Tetrahydroxy-4,3'-dimethoxy chalcone

Pubchem CID : 20980941

Molecular formula: C17H16O7

Molecular weight : 332.300

Canonical SMILES : COC1=C(C=C(C=C1)C=CC(=O)C2=C(C(=C(C=C2O)O)OC)O)O

Synonymes : 3,2',4',6'-Tetrahydroxy-4,3'-dimethoxy chalcone

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H16O7

Molecular weight (g/mol) : 332.300

Num. heavy atoms : 24

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.120

Num. rotatable bonds : 5

Num. H-bond acceptors : 7

Num. H-bond donors : 4

Molar Refractivity : 87.320

Plasma TPSA : 116.450

Lipophilicity

Log P_o/w (iLOGP) : 2.680

Log P_o/w (XLOGP3) : 2.760

Log P_o/w (WLOGP) : 2.310

Log P_o/w (MLOGP) : 0.440

Log P_o/w (SILICOS-IT) : 2.130

Consensus Log P_o/w : 2.060

Water Solubility

Log S (ESOL) : -3.680

Solubility : 6.96E-02 mg/ml; 2.09E-04 mol/l

Class : Soluble

Log S (Ali) : -4.860

Solubility : 4.58E-03 mg/ml; 1.38E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -2.880

Solubility : 4.37E-01 mg/ml; 1.32E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 63.252

BBB permeant : -1.192

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) : -2.735

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