Phytochemical Database for Neurological Disease

Phytochemical Name : CID 74607

Pubchem CID : 74607

Molecular formula: C18H32O2

Molecular weight : 280.400

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

Synonymes : 9,11-Octadecadienoic acid|1839-11-8|Conjugated linoleic acid|octadec-9,11-dienoic acid|DTXSID6041006|FT-0621603

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H32O2

Molecular weight (g/mol) : 280.400

Num. heavy atoms : 20

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.720

Num. rotatable bonds : 14

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 89.460

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 4.160

Log P_o/w (XLOGP3) : 7.050

Log P_o/w (WLOGP) : 5.880

Log P_o/w (MLOGP) : 4.470

Log P_o/w (SILICOS-IT) : 5.770

Consensus Log P_o/w : 5.470

Water Solubility

Log S (ESOL) : -5.100

Solubility : 2.25E-03 mg/ml; 8.01E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -7.650

Solubility : 6.27E-06 mg/ml; 2.24E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -4.670

Solubility : 5.93E-03 mg/ml; 2.11E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.329

BBB permeant : -0.142

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) : -2.723

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