Phytochemical Database for Neurological Disease

Phytochemical Name : Benzenepropanoic acid, alpha,3,4-trihydroxy-, (aS)-

Pubchem CID : 179536

Molecular formula: C9H10O5

Molecular weight : 198.170

Canonical SMILES : C1=CC(=C(C=C1CC(C(=O)O)O)O)O

Synonymes : Benzenepropanoic acid, alpha,3,4-trihydroxy-, (aS)-|42085-50-7|SCHEMBL5691448|DTXSID90194927|(s)-3-(3,4-dihydroxyphenyl) lactic acid

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C9H10O5

Molecular weight (g/mol) : 198.170

Num. heavy atoms : 14

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.220

Num. rotatable bonds : 3

Num. H-bond acceptors : 5

Num. H-bond donors : 4

Molar Refractivity : 48.000

Plasma TPSA : 97.990

Lipophilicity

Log P_o/w (iLOGP) : -0.060

Log P_o/w (XLOGP3) : -0.200

Log P_o/w (WLOGP) : 0.090

Log P_o/w (MLOGP) : -0.040

Log P_o/w (SILICOS-IT) : 0.170

Consensus Log P_o/w : -0.010

Water Solubility

Log S (ESOL) : -1.060

Solubility : 1.72E+01 mg/ml; 8.67E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.400

Solubility : 7.86E+00 mg/ml; 3.97E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.500

Solubility : 6.21E+01 mg/ml; 3.13E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 41.772

BBB permeant : -0.876

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) : -2.733

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Phenylpropanoic acids

Parent Level 1 : Phenylpropanoic acids