Phytochemical Database for Neurological Disease

Phytochemical Name : Licochalcone G

Pubchem CID : 49856081

Molecular formula: C21H22O5

Molecular weight : 354.400

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

Synonymes : Licochalcone G|CHEMBL1644931|BDBM50483310

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 : 0.190

Num. rotatable bonds : 6

Num. H-bond acceptors : 5

Num. H-bond donors : 3

Molar Refractivity : 102.410

Plasma TPSA : 86.990

Lipophilicity

Log P_o/w (iLOGP) : 3.040

Log P_o/w (XLOGP3) : 5.090

Log P_o/w (WLOGP) : 4.060

Log P_o/w (MLOGP) : 2.360

Log P_o/w (SILICOS-IT) : 4.310

Consensus Log P_o/w : 3.770

Water Solubility

Log S (ESOL) : -5.190

Solubility : 2.29E-03 mg/ml; 6.46E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -6.660

Solubility : 7.76E-05 mg/ml; 2.19E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -4.580

Solubility : 9.26E-03 mg/ml; 2.61E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 89.763

BBB permeant : -0.960

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) : -2.758

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