Phytochemical Database for Neurological Disease

Phytochemical Name : 2,3-Dihydroxypropyl 3,4,5-trihydroxybenzoate

Pubchem CID : 5317465

Molecular formula: C10H12O7

Molecular weight : 244.200

Canonical SMILES : C1=C(C=C(C(=C1O)O)O)C(=O)OCC(CO)O

Synonymes : 1-o-galloylglycerol|2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate|87087-60-3|glycerol gallate|SCHEMBL1392652|CHEBI:168599|DTXSID901239764|(+)-2,3-Dihydroxypropyl 3,4,5-trihydroxybenzoate

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H12O7

Molecular weight (g/mol) : 244.200

Num. heavy atoms : 17

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.300

Num. rotatable bonds : 5

Num. H-bond acceptors : 7

Num. H-bond donors : 5

Molar Refractivity : 55.730

Plasma TPSA : 127.450

Lipophilicity

Log P_o/w (iLOGP) : 0.630

Log P_o/w (XLOGP3) : -0.370

Log P_o/w (WLOGP) : -0.690

Log P_o/w (MLOGP) : -0.820

Log P_o/w (SILICOS-IT) : -0.340

Consensus Log P_o/w : -0.320

Water Solubility

Log S (ESOL) : -1.050

Solubility : 2.17E+01 mg/ml; 8.87E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.840

Solubility : 3.50E+00 mg/ml; 1.43E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.080

Solubility : 2.05E+02 mg/ml; 8.38E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 54.857

BBB permeant : -1.469

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.740

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Benzoic acids and derivatives

Parent Level 1 : Hydroxybenzoic acid derivatives