Phytochemical Database for Neurological Disease

Phytochemical Name : cis-13-Octadecenoic acid

Pubchem CID : 5312441

Molecular formula: C18H34O2

Molecular weight : 282.500

Canonical SMILES : CCCCC=CCCCCCCCCCCCC(=O)O

Synonymes : cis-13-Octadecenoic acid|13126-39-1|13Z-octadecenoic acid|(13Z)-octadecenoic acid|(Z)-octadec-13-enoic acid|(Z)-13-Octadecenoic acid|13-Octadecenoic acid, (13Z)-|C18:1n-5|(13Z)-octadec-13-enoic acid|13(Z)-Octadecenoic acid|SCHEMBL2432783|CHEBI:82617|DTXSID301312948|LMFA01030290|Q27156133

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H34O2

Molecular weight (g/mol) : 282.500

Num. heavy atoms : 20

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.830

Num. rotatable bonds : 15

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 89.940

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 3.930

Log P_o/w (XLOGP3) : 7.640

Log P_o/w (WLOGP) : 6.110

Log P_o/w (MLOGP) : 4.570

Log P_o/w (SILICOS-IT) : 5.950

Consensus Log P_o/w : 5.640

Water Solubility

Log S (ESOL) : -5.410

Solubility : 1.09E-03 mg/ml; 3.85E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -8.260

Solubility : 1.54E-06 mg/ml; 5.46E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.390

Solubility : 1.14E-03 mg/ml; 4.04E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.823

BBB permeant : -0.168

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) : -2.725

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Fatty acids and conjugates

Parent Level 1 : Long-chain fatty acids