Phytochemical Database for Neurological Disease

Phytochemical Name : Methyl 5-methylhexanoate

Pubchem CID : 519894

Molecular formula: C8H16O2

Molecular weight : 144.210

Canonical SMILES : CC(C)CCCC(=O)OC

Synonymes : Methyl 5-methylhexanoate|2177-83-5|methyl 5-methylcaproate|Hexanoic acid, 5-methyl-, methyl ester|METHYL5-METHYLHEXANOATE|Methyl isoheptanoate|methyl 5-methyl hexanoate|SCHEMBL130826|DTXSID50334185|CHEBI:179944|5-Methylhexanoic acid methyl ester|LMFA07010957|AKOS006274687|FT-0693570

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 : 0

Molar Refractivity : 41.860

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 2.580

Log P_o/w (XLOGP3) : 2.750

Log P_o/w (WLOGP) : 1.990

Log P_o/w (MLOGP) : 1.960

Log P_o/w (SILICOS-IT) : 1.750

Consensus Log P_o/w : 2.210

Water Solubility

Log S (ESOL) : -2.140

Solubility : 1.05E+00 mg/ml; 7.30E-03 mol/l

Class : Soluble

Log S (Ali) : -2.960

Solubility : 1.59E-01 mg/ml; 1.10E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.970

Solubility : 1.55E+00 mg/ml; 1.07E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.334

BBB permeant : 0.450

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) : -1.800

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Fatty acid esters

Parent Level 1 : Fatty acid methyl esters