Phytochemical Database for Neurological Disease

Phytochemical Name : Methyl 2-hydroxy-3,4-dimethoxybenzoate

Pubchem CID : 5319678

Molecular formula: C10H12O5

Molecular weight : 212.200

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

Synonymes : methyl 2-hydroxy-3,4-dimethoxybenzoate|SCHEMBL1434290|AKOS040734606|Methyl 3,4-dimethoxy-2-hydroxybenzoate|3,4-Dimethoxysalicylic acid methyl ester|6395-23-9|2-hydroxy-3,4-dimethoxy-benzoic acid methyl ester

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H12O5

Molecular weight (g/mol) : 212.200

Num. heavy atoms : 15

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.300

Num. rotatable bonds : 4

Num. H-bond acceptors : 5

Num. H-bond donors : 1

Molar Refractivity : 52.730

Plasma TPSA : 64.990

Lipophilicity

Log P_o/w (iLOGP) : 2.200

Log P_o/w (XLOGP3) : 1.910

Log P_o/w (WLOGP) : 1.200

Log P_o/w (MLOGP) : 0.800

Log P_o/w (SILICOS-IT) : 1.280

Consensus Log P_o/w : 1.480

Water Solubility

Log S (ESOL) : -2.390

Solubility : 8.63E-01 mg/ml; 4.07E-03 mol/l

Class : Soluble

Log S (Ali) : -2.900

Solubility : 2.68E-01 mg/ml; 1.26E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.160

Solubility : 1.46E+00 mg/ml; 6.90E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 88.867

BBB permeant : -0.286

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) : -3.114

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 : Methoxybenzoic acids and derivatives