Phytochemical Database for Neurological Disease

Phytochemical Name : (S)-2-Ethylhexanoic acid

Pubchem CID : 135309

Molecular formula: C8H16O2

Molecular weight : 144.210

Canonical SMILES : CCCCC(CC)C(=O)O

Synonymes : (S)-2-Ethylhexanoic acid|(2s)-2-ethylhexanoic acid|72377-05-0|CHEMBL1162486|(S)-2-ethylhexanoate|(S)-2-Ethylhexanoicacid|(S)-2-ethyl-hexanoic acid|SCHEMBL282014|(2S)-2-Ethyl-hexanoic acid|AM9656|BDBM50412192|MFCD00870520|AS-42673|CS-0455205

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C8H16O2

Molecular weight (g/mol) : 144.210

Num. heavy atoms : 10

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.880

Num. rotatable bonds : 5

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 42.340

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 1.930

Log P_o/w (XLOGP3) : 2.640

Log P_o/w (WLOGP) : 2.290

Log P_o/w (MLOGP) : 1.960

Log P_o/w (SILICOS-IT) : 1.600

Consensus Log P_o/w : 2.080

Water Solubility

Log S (ESOL) : -2.070

Solubility : 1.24E+00 mg/ml; 8.56E-03 mol/l

Class : Soluble

Log S (Ali) : -3.070

Solubility : 1.22E-01 mg/ml; 8.43E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.670

Solubility : 3.07E+00 mg/ml; 2.13E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.091

BBB permeant : 0.278

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) : -2.706

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 : Medium-chain fatty acids