Phytochemical Database for Neurological Disease

Phytochemical Name : Artocarpetin

Pubchem CID : 12308618

Molecular formula: C16H12O6

Molecular weight : 300.260

Canonical SMILES : COC1=CC(=C2C(=C1)OC(=CC2=O)C3=C(C=C(C=C3)O)O)O

Synonymes : artocarpetin|SCHEMBL676337|CHEMBL460552|LMPK12110942|2-(2,4-dihydroxyphenyl)-5-hydroxy-7 -methoxy-4h-1-benzopyran-4-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H12O6

Molecular weight (g/mol) : 300.260

Num. heavy atoms : 22

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.060

Num. rotatable bonds : 2

Num. H-bond acceptors : 6

Num. H-bond donors : 3

Molar Refractivity : 80.480

Plasma TPSA : 100.130

Lipophilicity

Log P_o/w (iLOGP) : 2.310

Log P_o/w (XLOGP3) : 2.990

Log P_o/w (WLOGP) : 2.590

Log P_o/w (MLOGP) : 0.220

Log P_o/w (SILICOS-IT) : 2.550

Consensus Log P_o/w : 2.130

Water Solubility

Log S (ESOL) : -3.990

Solubility : 3.06E-02 mg/ml; 1.02E-04 mol/l

Class : Soluble

Log S (Ali) : -4.760

Solubility : 5.26E-03 mg/ml; 1.75E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.520

Solubility : 9.07E-03 mg/ml; 3.02E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 85.069

BBB permeant : -1.258

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

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 : Flavonoids

Subclass : O-methylated flavonoids

Parent Level 1 : 7-O-methylated flavonoids