Phytochemical Database for Neurological Disease

Phytochemical Name : Methyl 12-oxooctadec-9-enoate

Pubchem CID : 30587

Molecular formula: C19H34O3

Molecular weight : 310.500

Canonical SMILES : CCCCCCC(=O)CC=CCCCCCCCC(=O)OC

Synonymes : methyl 12-oxooctadec-9-enoate|3047-65-2|Methyl 12-oxo-octadec-9-enoate|DTXSID10274896

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H34O3

Molecular weight (g/mol) : 310.500

Num. heavy atoms : 22

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.790

Num. rotatable bonds : 16

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 94.460

Plasma TPSA : 43.370

Lipophilicity

Log P_o/w (iLOGP) : 3.420

Log P_o/w (XLOGP3) : 5.620

Log P_o/w (WLOGP) : 5.380

Log P_o/w (MLOGP) : 3.820

Log P_o/w (SILICOS-IT) : 6.130

Consensus Log P_o/w : 4.870

Water Solubility

Log S (ESOL) : -4.250

Solubility : 1.75E-02 mg/ml; 5.63E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -6.290

Solubility : 1.58E-04 mg/ml; 5.08E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.630

Solubility : 7.29E-04 mg/ml; 2.35E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.945

BBB permeant : -0.201

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) : -2.681

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