Phytochemical Database for Neurological Disease

Phytochemical Name : Methyl 10-octadecenoate

Pubchem CID : 25642

Molecular formula: C19H36O2

Molecular weight : 296.500

Canonical SMILES : CCCCCCCC=CCCCCCCCCC(=O)OC

Synonymes : METHYL 10-OCTADECENOATE|10-Octadecenoic acid methyl ester|DTXSID501313659

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H36O2

Molecular weight (g/mol) : 296.500

Num. heavy atoms : 21

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.840

Num. rotatable bonds : 16

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 94.260

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 4.690

Log P_o/w (XLOGP3) : 7.450

Log P_o/w (WLOGP) : 6.200

Log P_o/w (MLOGP) : 4.800

Log P_o/w (SILICOS-IT) : 6.540

Consensus Log P_o/w : 5.930

Water Solubility

Log S (ESOL) : -5.320

Solubility : 1.43E-03 mg/ml; 4.83E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -7.830

Solubility : 4.34E-06 mg/ml; 1.46E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -6.090

Solubility : 2.40E-04 mg/ml; 8.11E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.154

BBB permeant : 0.777

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) : -2.758

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