Phytochemical Database for Neurological Disease

Phytochemical Name : 4-Hydroxy-2-methoxybenzoic acid

Pubchem CID : 12695575

Molecular formula: C8H8O4

Molecular weight : 168.150

Canonical SMILES : COC1=C(C=CC(=C1)O)C(=O)O

Synonymes : 4-Hydroxy-2-methoxybenzoic acid|90111-34-5|4-Hydroxy-2-methoxy-benzoic acid|2-Methoxy-4-hydroxybenzoic acid|4-Hydroxy-2-methoxybenzoicacid|Benzoic acid, 4-hydroxy-2-methoxy-|4-HYDROXY-2-METHOXY-BENZOICACID|SCHEMBL901018|DTXSID50507155|MFCD06203226|AKOS006344015|AC-1734|AT19378|MB03687|CS-0196013|FT-0730558|A903043

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C8H8O4

Molecular weight (g/mol) : 168.150

Num. heavy atoms : 12

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.120

Num. rotatable bonds : 2

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 41.920

Plasma TPSA : 66.760

Lipophilicity

Log P_o/w (iLOGP) : 0.990

Log P_o/w (XLOGP3) : 0.780

Log P_o/w (WLOGP) : 1.100

Log P_o/w (MLOGP) : 0.740

Log P_o/w (SILICOS-IT) : 0.730

Consensus Log P_o/w : 0.870

Water Solubility

Log S (ESOL) : -1.610

Solubility : 4.11E+00 mg/ml; 2.44E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.760

Solubility : 2.90E+00 mg/ml; 1.73E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -1.320

Solubility : 8.10E+00 mg/ml; 4.82E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 82.234

BBB permeant : -0.379

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 : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Benzoic acids and derivatives

Parent Level 1 : Methoxybenzoic acids and derivatives