Phytochemical Database for Neurological Disease

Phytochemical Name : Broussoaurone A

Pubchem CID : 15298907

Molecular formula: C20H18O5

Molecular weight : 338.400

Canonical SMILES : CC(=CCC1=CC2=C(C=C1O)OC(=CC3=CC(=C(C=C3)O)O)C2=O)C

Synonymes : Broussoaurone A|CHEMBL463019

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H18O5

Molecular weight (g/mol) : 338.400

Num. heavy atoms : 25

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.150

Num. rotatable bonds : 3

Num. H-bond acceptors : 5

Num. H-bond donors : 3

Molar Refractivity : 95.610

Plasma TPSA : 86.990

Lipophilicity

Log P_o/w (iLOGP) : 2.880

Log P_o/w (XLOGP3) : 4.460

Log P_o/w (WLOGP) : 3.820

Log P_o/w (MLOGP) : 1.750

Log P_o/w (SILICOS-IT) : 3.990

Consensus Log P_o/w : 3.380

Water Solubility

Log S (ESOL) : -4.900

Solubility : 4.21E-03 mg/ml; 1.25E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -6.010

Solubility : 3.34E-04 mg/ml; 9.86E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -4.640

Solubility : 7.80E-03 mg/ml; 2.31E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 89.205

BBB permeant : -0.965

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 : No

Log Kp (skin permeation) : -2.736

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Aurone flavonoids

Parent Level 1 : Aurone flavonoids