Phytochemical Database for Neurological Disease

Phytochemical Name : (8Z,14Z)-icosa-8,14-dienoic acid

Pubchem CID : 445586

Molecular formula: C20H36O2

Molecular weight : 308.500

Canonical SMILES : CCCCCC=CCCCCC=CCCCCCCC(=O)O

Synonymes : Eicosadienoic Acid (8Z,14Z)|(8Z,14Z)-icosa-8,14-dienoic acid|135498-07-6|8Z,14Z-Eicosadienoic acid|SCHEMBL13284670|CHEBI:180518|LAX|8(Z), 14(Z)-EICOSADIENOIC ACID|J-006706

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H36O2

Molecular weight (g/mol) : 308.500

Num. heavy atoms : 22

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.750

Num. rotatable bonds : 16

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 99.080

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 4.540

Log P_o/w (XLOGP3) : 7.790

Log P_o/w (WLOGP) : 6.660

Log P_o/w (MLOGP) : 4.930

Log P_o/w (SILICOS-IT) : 6.650

Consensus Log P_o/w : 6.110

Water Solubility

Log S (ESOL) : -5.600

Solubility : 7.67E-04 mg/ml; 2.49E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -8.420

Solubility : 1.18E-06 mg/ml; 3.82E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.470

Solubility : 1.04E-03 mg/ml; 3.37E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.642

BBB permeant : -0.226

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) : -2.730

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