Phytochemical Database for Neurological Disease

Phytochemical Name : 3-Ethoxy-4-methoxybenzoic acid

Pubchem CID : 2822957

Molecular formula: C10H12O4

Molecular weight : 196.200

Canonical SMILES : CCOC1=C(C=CC(=C1)C(=O)O)OC

Synonymes : 3-ethoxy-4-methoxybenzoic acid|2651-55-0|Maybridge1_005010|Benzoic acid,3-ethoxy-4-methoxy-|SCHEMBL3612256|HMS555L16|DTXSID40384932|CAA65155|Benzoic acid, 3-ethoxy-4-methoxy-|BBL034756|MFCD00276591|STL416175|AKOS000201746|AS-61586|3-Ethoxy-4-methoxybenzoic acid, AldrichCPR|CS-0151497|FT-0634430|EN300-10586|E75783|A818488|Z56347450|F8889-9248

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H12O4

Molecular weight (g/mol) : 196.200

Num. heavy atoms : 14

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.300

Num. rotatable bonds : 4

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 51.190

Plasma TPSA : 55.760

Lipophilicity

Log P_o/w (iLOGP) : 1.920

Log P_o/w (XLOGP3) : 2.000

Log P_o/w (WLOGP) : 1.790

Log P_o/w (MLOGP) : 1.360

Log P_o/w (SILICOS-IT) : 1.590

Consensus Log P_o/w : 1.730

Water Solubility

Log S (ESOL) : -2.370

Solubility : 8.38E-01 mg/ml; 4.27E-03 mol/l

Class : Soluble

Log S (Ali) : -2.800

Solubility : 3.13E-01 mg/ml; 1.59E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.440

Solubility : 7.21E-01 mg/ml; 3.67E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : 0.163

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) : -2.722

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