Phytochemical Database for Neurological Disease

Phytochemical Name : Methoxyacetic acid, 2-tridecyl ester

Pubchem CID : 545728

Molecular formula: C16H32O3

Molecular weight : 272.420

Canonical SMILES : CCCCCCCCCCCC(C)OC(=O)COC

Synonymes : Methoxyacetic acid, 2-tridecyl ester|1-Methyldodecyl methoxyacetate #

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H32O3

Molecular weight (g/mol) : 272.420

Num. heavy atoms : 19

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.940

Num. rotatable bonds : 14

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 81.400

Plasma TPSA : 35.530

Lipophilicity

Log P_o/w (iLOGP) : 3.940

Log P_o/w (XLOGP3) : 6.020

Log P_o/w (WLOGP) : 4.490

Log P_o/w (MLOGP) : 3.310

Log P_o/w (SILICOS-IT) : 4.820

Consensus Log P_o/w : 4.510

Water Solubility

Log S (ESOL) : -4.400

Solubility : 1.09E-02 mg/ml; 4.00E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -6.540

Solubility : 7.78E-05 mg/ml; 2.86E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -4.970

Solubility : 2.91E-03 mg/ml; 1.07E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.536

BBB permeant : 0.057

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.454

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Fatty alcohol esters

Parent Level 1 : Fatty alcohol esters