Phytochemical Database for Neurological Disease

Phytochemical Name : Koparin

Pubchem CID : 5318834

Molecular formula: C16H12O6

Molecular weight : 300.260

Canonical SMILES : COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)O

Synonymes : Koparin|65048-75-1|3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxy-4H-chromen-4-one|Spectrum2_000299|SPECTRUM200422|SPBio_000238|SCHEMBL5723673|CHEMBL1354502|DTXSID401341627|CCG-39857|LMPK12050086|SDCCGMLS-0066413.P001|NCGC00095474-01|SR-05000002555|SR-05000002555-1|BRD-K62331715-001-02-1

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) : 2.090

Log P_o/w (XLOGP3) : 2.090

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 : 1.910

Water Solubility

Log S (ESOL) : -3.420

Solubility : 1.13E-01 mg/ml; 3.76E-04 mol/l

Class : Soluble

Log S (Ali) : -3.820

Solubility : 4.52E-02 mg/ml; 1.50E-04 mol/l

Class : 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) : 87.169

BBB permeant : -1.100

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 : Isoflavonoids

Subclass : O-methylated isoflavonoids

Parent Level 1 : 4'-O-methylated isoflavonoids