Phytochemical Database for Neurological Disease

Phytochemical Name : (e,e)-1-Ethyl octadeca-3,13-dienoate

Pubchem CID : 167993300

Molecular formula: C20H36O2

Molecular weight : 308.500

Canonical SMILES : CCCCC=CCCCCCCCCC=CCC(=O)OCC

Synonymes : (e,e)-1-ethyl octadeca-3,13-dienoate

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H36O2

Molecular weight (g/mol) : 308.500

Num. heavy atoms : 22

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.750

Num. rotatable bonds : 16

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 98.590

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 4.670

Log P_o/w (XLOGP3) : 7.460

Log P_o/w (WLOGP) : 6.360

Log P_o/w (MLOGP) : 4.930

Log P_o/w (SILICOS-IT) : 6.800

Consensus Log P_o/w : 6.040

Water Solubility

Log S (ESOL) : -5.400

Solubility : 1.24E-03 mg/ml; 4.01E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -7.840

Solubility : 4.41E-06 mg/ml; 1.43E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.770

Solubility : 5.23E-04 mg/ml; 1.69E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.241

BBB permeant : 0.776

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) : -2.774

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