PDND
Phytochemical Database for Neurological Disorders
search icon
Advanced search
Phytochemical Name : 8,11-Octadecadienoic acid
PCNDIDOT1036
Pubchem CID : 5312487
Molecular formula: C18H32O2

Molecular weight : 280.400

Canonical SMILES : CCCCCCC=CCC=CCCCCCCC(=O)O

Synonymes : 8,11-OCTADECADIENOIC ACID|C18:2n-7,10|(8E,11E)-octadeca-8,11-dienoic acid|2197-52-6|SCHEMBL891599|LMFA01030336

Structure
3D structure 2D structure
5312487
SDF ↓   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 Po/w (iLOGP) : 4.130
Log Po/w (XLOGP3) : 6.980
Log Po/w (WLOGP) : 5.880
Log Po/w (MLOGP) : 4.470
Log Po/w (SILICOS-IT) : 5.770
Consensus Log Po/w : 5.450

Water Solubility

Log S (ESOL) : -5.050
Solubility : 2.49E-03 mg/ml; 8.87E-06 mol/l
Class : Moderately soluble
Log S (Ali) : -7.580
Solubility : 7.42E-06 mg/ml; 2.64E-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

Lipinski : 1
Ghose : 1
Veber : 1
Egan : 1
Muegge : 1
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