Phytochemical Database for Neurological Disease

Phytochemical Name : (Z)-9-Pentadecenoic acid

Pubchem CID : 11708534

Molecular formula: C15H28O2

Molecular weight : 240.380

Canonical SMILES : CCCCCC=CCCCCCCCC(=O)O

Synonymes : (Z)-9-Pentadecenoic acid|9-Pentadecenoic acid, (Z)-|9Z-pentadecenoic acid|C15:1n-6|FA 15:1|1903-03-3|15:1(9Z)|cis-9-pentadecenoic acid|SCHEMBL6055671|LMFA01030866

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H28O2

Molecular weight (g/mol) : 240.380

Num. heavy atoms : 17

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.800

Num. rotatable bonds : 12

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 75.520

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 3.420

Log P_o/w (XLOGP3) : 6.040

Log P_o/w (WLOGP) : 4.940

Log P_o/w (MLOGP) : 3.840

Log P_o/w (SILICOS-IT) : 4.630

Consensus Log P_o/w : 4.570

Water Solubility

Log S (ESOL) : -4.340

Solubility : 1.09E-02 mg/ml; 4.53E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -6.600

Solubility : 6.01E-05 mg/ml; 2.50E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -4.190

Solubility : 1.55E-02 mg/ml; 6.46E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.854

BBB permeant : -0.042

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.709

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