Phytochemical Database for Neurological Disease

Phytochemical Name : 5,9,12-Octadecatrienic acid

Pubchem CID : 128849

Molecular formula: C18H30O2

Molecular weight : 278.400

Canonical SMILES : CCCCCC=CCC=CCCC=CCCCC(=O)O

Synonymes : Columbinic acid|(5Z,9Z,12Z)-5,9,12-Octadecatrienoic acid|5,9,12-octadecatrienic acid

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H30O2

Molecular weight (g/mol) : 278.400

Num. heavy atoms : 20

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.610

Num. rotatable bonds : 13

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 88.990

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 3.940

Log P_o/w (XLOGP3) : 6.340

Log P_o/w (WLOGP) : 5.660

Log P_o/w (MLOGP) : 4.380

Log P_o/w (SILICOS-IT) : 5.590

Consensus Log P_o/w : 5.180

Water Solubility

Log S (ESOL) : -4.700

Solubility : 5.52E-03 mg/ml; 1.98E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -6.910

Solubility : 3.40E-05 mg/ml; 1.22E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -3.960

Solubility : 3.08E-02 mg/ml; 1.11E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.836

BBB permeant : -0.115

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 : Yes

Log Kp (skin permeation) : -2.722

Druglikeness

Bioavailability Score : 0.850

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