Phytochemical Database for Neurological Disease

Phytochemical Name : 14,17-Octadecadienoic acid, methyl ester

Pubchem CID : 5365751

Molecular formula: C19H34O2

Molecular weight : 294.500

Canonical SMILES : COC(=O)CCCCCCCCCCCCC=CCC=C

Synonymes : 14,17-Octadecadienoic acid, methyl ester|14,17-Octadecadienoic acid methyl ester|56554-60-0|Methyl (14E)-14,17-octadecadienoate #

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H34O2

Molecular weight (g/mol) : 294.500

Num. heavy atoms : 21

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.740

Num. rotatable bonds : 16

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 93.780

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 4.540

Log P_o/w (XLOGP3) : 7.390

Log P_o/w (WLOGP) : 5.970

Log P_o/w (MLOGP) : 4.700

Log P_o/w (SILICOS-IT) : 6.530

Consensus Log P_o/w : 5.830

Water Solubility

Log S (ESOL) : -5.270

Solubility : 1.60E-03 mg/ml; 5.43E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -7.770

Solubility : 4.98E-06 mg/ml; 1.69E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.750

Solubility : 5.28E-04 mg/ml; 1.79E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.171

BBB permeant : 0.791

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.610

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Lineolic acids and derivatives

Parent Level 1 : Lineolic acids and derivatives