Phytochemical Database for Neurological Disease

Phytochemical Name : Benzyl 2,6-dimethoxybenzoate

Pubchem CID : 370912

Molecular formula: C16H16O4

Molecular weight : 272.290

Canonical SMILES : COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2

Synonymes : Benzyl 2,6-dimethoxybenzoate|34328-54-6|Benzyl 2,6-methoxybenzoate|NSC644650|CHEMBL491794|DTXSID00327305|AKOS002351529|2,6-Dimethoxybenzoic acid benzyl ester|NSC-644650|NCI60_015130

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H16O4

Molecular weight (g/mol) : 272.290

Num. heavy atoms : 20

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.190

Num. rotatable bonds : 6

Num. H-bond acceptors : 4

Num. H-bond donors : 0

Molar Refractivity : 75.190

Plasma TPSA : 44.760

Lipophilicity

Log P_o/w (iLOGP) : 2.850

Log P_o/w (XLOGP3) : 3.210

Log P_o/w (WLOGP) : 2.910

Log P_o/w (MLOGP) : 2.720

Log P_o/w (SILICOS-IT) : 3.350

Consensus Log P_o/w : 3.010

Water Solubility

Log S (ESOL) : -3.600

Solubility : 6.86E-02 mg/ml; 2.52E-04 mol/l

Class : Soluble

Log S (Ali) : -3.820

Solubility : 4.10E-02 mg/ml; 1.51E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.260

Solubility : 1.48E-03 mg/ml; 5.45E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.180

BBB permeant : 0.252

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.490

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