Phytochemical Database for Neurological Disease

Phytochemical Name : Methyl 2-isocyano-2-methylpropanoate

Pubchem CID : 6918006

Molecular formula: C6H9NO2

Molecular weight : 127.140

Canonical SMILES : CC(C)(C(=O)OC)[N+]#[C-]

Synonymes : methyl 2-isocyano-2-methylpropanoate|71015-20-8|Propanoic acid, 2-isocyano-2-methyl-, methyl ester|carbomethoxy isopropyl isonitrile|SCHEMBL10355718|DTXSID00426069|AKOS006293983|CPI|EN300-5008389

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C6H9NO2

Molecular weight (g/mol) : 127.140

Num. heavy atoms : 9

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.670

Num. rotatable bonds : 2

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 31.790

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 0.000

Log P_o/w (XLOGP3) : 0.590

Log P_o/w (WLOGP) : 0.860

Log P_o/w (MLOGP) : 0.280

Log P_o/w (SILICOS-IT) : -0.540

Consensus Log P_o/w : 0.240

Water Solubility

Log S (ESOL) : -0.870

Solubility : 1.72E+01 mg/ml; 1.36E-01 mol/l

Class : Very soluble

Log S (Ali) : -0.720

Solubility : 2.45E+01 mg/ml; 1.92E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.830

Solubility : 1.88E+01 mg/ml; 1.48E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : 0.004

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) : -3.102

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic acids and derivatives

Class : Carboxylic acids and derivatives

Subclass : Amino acids, peptides, and analogues

Parent Level 1 : Amino acids and derivatives