Phytochemical Database for Neurological Disease

Phytochemical Name : 7,10-Pentadecadiynoic acid

Pubchem CID : 30942

Molecular formula: C15H22O2

Molecular weight : 234.330

Canonical SMILES : CCCCC#CCC#CCCCCCC(=O)O

Synonymes : 7,10-PENTADECADIYNOIC ACID|22117-06-2|pentadeca-7,10-diynoic acid|DTXSID60176634

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H22O2

Molecular weight (g/mol) : 234.330

Num. heavy atoms : 17

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.670

Num. rotatable bonds : 7

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 72.310

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 3.420

Log P_o/w (XLOGP3) : 4.460

Log P_o/w (WLOGP) : 3.770

Log P_o/w (MLOGP) : 3.740

Log P_o/w (SILICOS-IT) : 4.160

Consensus Log P_o/w : 3.910

Water Solubility

Log S (ESOL) : -3.640

Solubility : 5.36E-02 mg/ml; 2.29E-04 mol/l

Class : Soluble

Log S (Ali) : -4.960

Solubility : 2.55E-03 mg/ml; 1.09E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.460

Solubility : 8.18E-02 mg/ml; 3.49E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.973

BBB permeant : 0.089

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) : -2.701

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