Phytochemical Database for Neurological Disease

Phytochemical Name : 3-Ethoxy-4,5-dihydroxy-benzoic acid

Pubchem CID : 86047602

Molecular formula: C9H10O5

Molecular weight : 198.170

Canonical SMILES : CCOC1=CC(=CC(=C1O)O)C(=O)O

Synonymes : SCHEMBL13464234|3-ethoxy-4,5-dihydroxy-benzoic 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 : 3

Molar Refractivity : 48.750

Plasma TPSA : 86.990

Lipophilicity

Log P_o/w (iLOGP) : 1.420

Log P_o/w (XLOGP3) : 1.390

Log P_o/w (WLOGP) : 1.190

Log P_o/w (MLOGP) : 0.490

Log P_o/w (SILICOS-IT) : 0.620

Consensus Log P_o/w : 1.020

Water Solubility

Log S (ESOL) : -2.060

Solubility : 1.71E+00 mg/ml; 8.64E-03 mol/l

Class : Soluble

Log S (Ali) : -2.820

Solubility : 3.00E-01 mg/ml; 1.51E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.160

Solubility : 1.38E+01 mg/ml; 6.95E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 71.301

BBB permeant : -0.937

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) : -2.735

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Benzoic acids and derivatives

Parent Level 1 : Hydroxybenzoic acid derivatives