Phytochemical Database for Neurological Disease

Phytochemical Name : Propyleneglycol monoleate

Pubchem CID : 5365625

Molecular formula: C21H40O3

Molecular weight : 340.500

Canonical SMILES : CCCCCCCCCC=CCCCCCCC(=O)OCCCO

Synonymes : Propyleneglycol monoleate|3-Hydroxypropyl (8Z)-8-octadecenoate #

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H40O3

Molecular weight (g/mol) : 340.500

Num. heavy atoms : 24

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.860

Num. rotatable bonds : 19

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 105.030

Plasma TPSA : 46.530

Lipophilicity

Log P_o/w (iLOGP) : 5.250

Log P_o/w (XLOGP3) : 7.210

Log P_o/w (WLOGP) : 5.950

Log P_o/w (MLOGP) : 4.370

Log P_o/w (SILICOS-IT) : 6.850

Consensus Log P_o/w : 5.930

Water Solubility

Log S (ESOL) : -5.240

Solubility : 1.96E-03 mg/ml; 5.76E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -8.010

Solubility : 3.33E-06 mg/ml; 9.77E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -6.320

Solubility : 1.63E-04 mg/ml; 4.80E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 90.490

BBB permeant : -0.607

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.855

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 esters