Phytochemical Database for Neurological Disease

Phytochemical Name : 10Z,13Z-nonadecadienoic acid

Pubchem CID : 5282804

Molecular formula: C19H34O2

Molecular weight : 294.500

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

Synonymes : 10Z,13Z-nonadecadienoic acid|29204-20-4|(10Z,13Z)-nonadeca-10,13-dienoic acid|DELTA 10 CIS-13 NONADECADIENOIC ACID|cis-10, cis-13-nonadecadienoic acid|CHEMBL1917277|C19:2n-6,9|SCHEMBL6112703|BDBM50357386|LMFA01030129|(10Z,13Z)-10,13-Nonadecadienoic acid

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H34O2

Molecular weight (g/mol) : 294.500

Num. heavy atoms : 21

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.740

Num. rotatable bonds : 15

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 94.270

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 3.610

Log P_o/w (XLOGP3) : 7.520

Log P_o/w (WLOGP) : 6.270

Log P_o/w (MLOGP) : 4.700

Log P_o/w (SILICOS-IT) : 6.210

Consensus Log P_o/w : 5.660

Water Solubility

Log S (ESOL) : -5.410

Solubility : 1.14E-03 mg/ml; 3.86E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -8.140

Solubility : 2.14E-06 mg/ml; 7.28E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.080

Solubility : 2.48E-03 mg/ml; 8.41E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.986

BBB permeant : -0.184

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) : -2.727

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