Phytochemical Database for Neurological Disease

Phytochemical Name : 10-Nonadecenoic acid, methyl ester

Pubchem CID : 5364486

Molecular formula: C20H38O2

Molecular weight : 310.500

Canonical SMILES : CCCCCCCCC=CCCCCCCCCC(=O)OC

Synonymes : 10-Nonadecenoic acid, methyl ester|methyl (E)-nonadec-10-enoate|DELTA 10 TRANS NONADECENOIC ACID METHYL ESTER|84675-68-3|10-nonadecenoic acid methyl ester|SCHEMBL3785381|Methyl (10E)-10-nonadecenoate #|AKOS015910430|56599-83-8

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H38O2

Molecular weight (g/mol) : 310.500

Num. heavy atoms : 22

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.850

Num. rotatable bonds : 17

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 99.060

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 5.300

Log P_o/w (XLOGP3) : 7.990

Log P_o/w (WLOGP) : 6.590

Log P_o/w (MLOGP) : 5.030

Log P_o/w (SILICOS-IT) : 6.980

Consensus Log P_o/w : 6.380

Water Solubility

Log S (ESOL) : -5.680

Solubility : 6.53E-04 mg/ml; 2.10E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -8.390

Solubility : 1.25E-06 mg/ml; 4.03E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -6.490

Solubility : 1.01E-04 mg/ml; 3.24E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.810

BBB permeant : 0.796

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) : -2.813

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