Phytochemical Database for Neurological Disease

Phytochemical Name : 5,6,7,8-Tetramethoxycoumarin

Pubchem CID : 151319

Molecular formula: C13H14O6

Molecular weight : 266.250

Canonical SMILES : COC1=C(C(=C(C2=C1C=CC(=O)O2)OC)OC)OC

Synonymes : 5,6,7,8-Tetramethoxycoumarin|56317-15-8|5,6,7,8-tetramethoxychromen-2-one|SCHEMBL17047859|DTXSID60204860|AKOS022184743

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H14O6

Molecular weight (g/mol) : 266.250

Num. heavy atoms : 19

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.310

Num. rotatable bonds : 4

Num. H-bond acceptors : 6

Num. H-bond donors : 0

Molar Refractivity : 68.450

Plasma TPSA : 67.130

Lipophilicity

Log P_o/w (iLOGP) : 2.810

Log P_o/w (XLOGP3) : 1.790

Log P_o/w (WLOGP) : 1.830

Log P_o/w (MLOGP) : 0.500

Log P_o/w (SILICOS-IT) : 2.500

Consensus Log P_o/w : 1.880

Water Solubility

Log S (ESOL) : -2.740

Solubility : 4.80E-01 mg/ml; 1.80E-03 mol/l

Class : Soluble

Log S (Ali) : -2.820

Solubility : 4.04E-01 mg/ml; 1.52E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.120

Solubility : 2.00E-02 mg/ml; 7.52E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.495

BBB permeant : -0.917

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.775

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Coumarins and derivatives

Parent Level 1 : Coumarins and derivatives