Phytochemical Database for Neurological Disease

Phytochemical Name : 5,7,8-Trimethoxycoumarin

Pubchem CID : 6482974

Molecular formula: C12H12O5

Molecular weight : 236.220

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

Synonymes : 5,7,8-Trimethoxycoumarin|60796-65-8|5,7,8-trimethoxychromen-2-one|CHEMBL596221|5,7,8-Trimethoxy-2H-1-benzopyran-2-one|SCHEMBL5794191|DTXSID601313133|HY-N2656|BDBM50428440|AKOS022184865|CS-0023080|2H-1-Benzopyran-2-one, 5,7,8-trimethoxy-|E88724

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H12O5

Molecular weight (g/mol) : 236.220

Num. heavy atoms : 17

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.250

Num. rotatable bonds : 3

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 61.960

Plasma TPSA : 57.900

Lipophilicity

Log P_o/w (iLOGP) : 2.510

Log P_o/w (XLOGP3) : 1.820

Log P_o/w (WLOGP) : 1.820

Log P_o/w (MLOGP) : 0.770

Log P_o/w (SILICOS-IT) : 2.450

Consensus Log P_o/w : 1.870

Water Solubility

Log S (ESOL) : -2.690

Solubility : 4.84E-01 mg/ml; 2.05E-03 mol/l

Class : Soluble

Log S (Ali) : -2.660

Solubility : 5.22E-01 mg/ml; 2.21E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.000

Solubility : 2.35E-02 mg/ml; 9.95E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.051

BBB permeant : -0.311

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.572

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Coumarins and derivatives

Parent Level 1 : Coumarins and derivatives