Phytochemical Database for Neurological Disease

Phytochemical Name : Hydrogen isocyanide

Pubchem CID : 6432654

Molecular formula: CHN

Molecular weight : 27.025

Canonical SMILES : [C-]#[NH+]

Synonymes : Hydrogen isocyanide|nitriliomethanide|hydroisocyanic acid|HN(+)#C(-)|HNC|CNH|methanidylidyneazanium|CHEBI:36856|6914-07-4|Q1107746

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : CHN

Molecular weight (g/mol) : 27.025

Num. heavy atoms : 2

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.000

Num. rotatable bonds : 0

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 6.470

Plasma TPSA : 26.020

Lipophilicity

Log P_o/w (iLOGP) : 0.000

Log P_o/w (XLOGP3) : 0.070

Log P_o/w (WLOGP) : -1.650

Log P_o/w (MLOGP) : -1.010

Log P_o/w (SILICOS-IT) : -1.190

Consensus Log P_o/w : -0.760

Water Solubility

Log S (ESOL) : -0.050

Solubility : 2.40E+01 mg/ml; 8.88E-01 mol/l

Class : Very soluble

Log S (Ali) : -0.170

Solubility : 1.83E+01 mg/ml; 6.76E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : 0.350

Solubility : 6.04E+01 mg/ml; 2.23E+00 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.764

BBB permeant : -0.048

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) : -3.346

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Inorganic compounds

Superclass : Homogeneous non-metal compounds

Class : Other non-metal organides

Subclass : Other non-metal nitrides

Parent Level 1 : Other non-metal nitrides