Phytochemical Database for Neurological Disease

Phytochemical Name : 8,11-Eicosadienoic acid, methyl ester

Pubchem CID : 5365673

Molecular formula: C21H38O2

Molecular weight : 322.500

Canonical SMILES : CCCCCCCCC=CCC=CCCCCCCC(=O)OC

Synonymes : 8,11-Eicosadienoic acid, methyl ester|SCHEMBL6849887|56599-56-5|8,11-Icosadienoic acid methyl ester|Methyl (8E,11E)-8,11-icosadienoate #

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H38O2

Molecular weight (g/mol) : 322.500

Num. heavy atoms : 23

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.760

Num. rotatable bonds : 17

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 103.400

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 5.150

Log P_o/w (XLOGP3) : 7.900

Log P_o/w (WLOGP) : 6.750

Log P_o/w (MLOGP) : 5.150

Log P_o/w (SILICOS-IT) : 7.240

Consensus Log P_o/w : 6.440

Water Solubility

Log S (ESOL) : -5.690

Solubility : 6.51E-04 mg/ml; 2.02E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -8.300

Solubility : 1.61E-06 mg/ml; 5.00E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -6.170

Solubility : 2.19E-04 mg/ml; 6.79E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.973

BBB permeant : 0.805

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) : -2.824

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Fatty acid esters

Parent Level 1 : Fatty acid methyl esters