Phytochemical Database for Neurological Disease

Phytochemical Name : 3-(2-Hydroxyphenyl)propanoate

Pubchem CID : 6930705

Molecular formula: C9H9O3-

Molecular weight : 165.170

Canonical SMILES : C1=CC=C(C(=C1)CCC(=O)[O-])O

Synonymes : melilotate|3-(2-hydroxyphenyl)propanoate|3-(2-Hydroxyphenyl)propionate|BDBM36128|CHEBI:46957|3-(2-hydroxyphenyl)propanoate (1-)|melilotic acid, 3-(o-Hydroxyphenyl) propionic acid|Q27104579

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C9H9O3-

Molecular weight (g/mol) : 165.170

Num. heavy atoms : 12

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.220

Num. rotatable bonds : 2

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 42.870

Plasma TPSA : 60.360

Lipophilicity

Log P_o/w (iLOGP) : 1.130

Log P_o/w (XLOGP3) : 1.430

Log P_o/w (WLOGP) : 0.070

Log P_o/w (MLOGP) : 1.370

Log P_o/w (SILICOS-IT) : 1.400

Consensus Log P_o/w : 1.080

Water Solubility

Log S (ESOL) : -1.940

Solubility : 1.91E+00 mg/ml; 1.16E-02 mol/l

Class : Very soluble

Log S (Ali) : -2.300

Solubility : 8.23E-01 mg/ml; 4.98E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.000

Solubility : 1.66E+00 mg/ml; 1.01E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 77.123

BBB permeant : -0.196

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) : -2.698

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Phenylpropanoic acids

Parent Level 1 : Phenylpropanoic acids