Phytochemical Database for Neurological Disease

Phytochemical Name : 5,8-Tetradecadienoic acid

Pubchem CID : 5312408

Molecular formula: C14H24O2

Molecular weight : 224.340

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

Synonymes : 5,8-Tetradecadienoic acid|(5E,8E)-tetradeca-5,8-dienoic acid|10390-16-6|5(Z),8(Z),11(Z)-Tetradecatrienoic acid|C14:2n-6,9|69861-67-2|SCHEMBL7875988|CHEBI:171772|LMFA01030256

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H24O2

Molecular weight (g/mol) : 224.340

Num. heavy atoms : 16

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.640

Num. rotatable bonds : 10

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 70.240

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 3.270

Log P_o/w (XLOGP3) : 5.100

Log P_o/w (WLOGP) : 4.320

Log P_o/w (MLOGP) : 3.480

Log P_o/w (SILICOS-IT) : 4.010

Consensus Log P_o/w : 4.040

Water Solubility

Log S (ESOL) : -3.780

Solubility : 3.69E-02 mg/ml; 1.64E-04 mol/l

Class : Soluble

Log S (Ali) : -5.630

Solubility : 5.30E-04 mg/ml; 2.36E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.070

Solubility : 1.92E-01 mg/ml; 8.57E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.704

BBB permeant : 0.027

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.700

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