Phytochemical Database for Neurological Disease

Phytochemical Name : 16-Heptadecynoic acid

Pubchem CID : 5312626

Molecular formula: C17H30O2

Molecular weight : 266.400

Canonical SMILES : C#CCCCCCCCCCCCCCCC(=O)O

Synonymes : 16-Heptadecynoic acid|heptadec-16-ynoic acid|93813-16-2|Heptadec-14-ynoic acid|starbld0008420|SCHEMBL257132|CHEBI:187945|LMFA01030487

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H30O2

Molecular weight (g/mol) : 266.400

Num. heavy atoms : 19

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.820

Num. rotatable bonds : 14

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 83.770

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 3.820

Log P_o/w (XLOGP3) : 6.670

Log P_o/w (WLOGP) : 5.250

Log P_o/w (MLOGP) : 4.330

Log P_o/w (SILICOS-IT) : 5.520

Consensus Log P_o/w : 5.120

Water Solubility

Log S (ESOL) : -4.770

Solubility : 4.53E-03 mg/ml; 1.70E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -7.260

Solubility : 1.48E-05 mg/ml; 5.55E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.000

Solubility : 2.63E-03 mg/ml; 9.89E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.412

BBB permeant : -0.131

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) : -2.720

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