Phytochemical Database for Neurological Disease

Phytochemical Name : Methyl (R)-2-methylbutanoate

Pubchem CID : 644216

Molecular formula: C6H12O2

Molecular weight : 116.160

Canonical SMILES : CCC(C)C(=O)OC

Synonymes : Methyl (R)-2-methylbutanoate|55449-44-0|starbld0009369|butanoic acid, 2-methyl-, methyl ester, (2R)-|(-)-Methyl 2-methylbutyrate|SCHEMBL8954886|Butanoic acid, 2-methyl-, methyl ester, (2R)- (9CI)|(-)-Methyl alpha-methylbutyrate|(2R)-2-Methylbutyric acid methyl ester|Butanoic acid, 2-methyl-, methyl ester, (R)-

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C6H12O2

Molecular weight (g/mol) : 116.160

Num. heavy atoms : 8

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.830

Num. rotatable bonds : 3

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 32.240

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 2.110

Log P_o/w (XLOGP3) : 1.520

Log P_o/w (WLOGP) : 1.210

Log P_o/w (MLOGP) : 1.270

Log P_o/w (SILICOS-IT) : 0.910

Consensus Log P_o/w : 1.400

Water Solubility

Log S (ESOL) : -1.320

Solubility : 5.56E+00 mg/ml; 4.79E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.680

Solubility : 2.42E+00 mg/ml; 2.09E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -1.130

Solubility : 8.61E+00 mg/ml; 7.41E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : 0.070

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) : -2.594

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 esters