Phytochemical Database for Neurological Disease

Phytochemical Name : Methyl (2E,4E)-octadeca-2,4-dienoate

Pubchem CID : 6442145

Molecular formula: C19H34O2

Molecular weight : 294.500

Canonical SMILES : CCCCCCCCCCCCCC=CC=CC(=O)OC

Synonymes : Methyl (2E,4E)-octadeca-2,4-dienoate|28061-47-4|SCHEMBL1155600|(2E,4E)-octadeca-2,4-dienoic acid methyl ester

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 : 15

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 93.780

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 4.730

Log P_o/w (XLOGP3) : 7.970

Log P_o/w (WLOGP) : 5.970

Log P_o/w (MLOGP) : 4.700

Log P_o/w (SILICOS-IT) : 6.360

Consensus Log P_o/w : 5.950

Water Solubility

Log S (ESOL) : -5.700

Solubility : 5.92E-04 mg/ml; 2.01E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -8.370

Solubility : 1.24E-06 mg/ml; 4.23E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.370

Solubility : 1.25E-03 mg/ml; 4.25E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.660

BBB permeant : 0.767

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 : No

Log Kp (skin permeation) : -2.719

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