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Identification
NameMethyl Isocyanide
Accession NumberDB04337  (EXPT02202)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 41.0519
Monoisotopic: 41.026549101
Chemical FormulaC2H3N
InChI KeyZRKSVHFXTRFQFL-UHFFFAOYSA-N
InChI
InChI=1S/C2H3N/c1-3-2/h1H3
IUPAC Name
isocyanomethane
SMILES
C[N+]#[C-]
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsNitriles; Isocyanides
SubstituentsNot Available
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.6578
Blood Brain Barrier + 0.9381
Caco-2 permeable + 0.6972
P-glycoprotein substrate Non-substrate 0.8984
P-glycoprotein inhibitor I Non-inhibitor 0.9809
P-glycoprotein inhibitor II Non-inhibitor 0.9711
Renal organic cation transporter Non-inhibitor 0.879
CYP450 2C9 substrate Non-substrate 0.8055
CYP450 2D6 substrate Non-substrate 0.8141
CYP450 3A4 substrate Non-substrate 0.749
CYP450 1A2 substrate Non-inhibitor 0.8977
CYP450 2C9 substrate Non-inhibitor 0.9447
CYP450 2D6 substrate Non-inhibitor 0.9547
CYP450 2C19 substrate Non-inhibitor 0.9501
CYP450 3A4 substrate Non-inhibitor 0.9729
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9282
Ames test Non AMES toxic 0.9502
Carcinogenicity Carcinogens 0.5286
Biodegradation Ready biodegradable 0.8244
Rat acute toxicity 2.5418 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9068
hERG inhibition (predictor II) Non-inhibitor 0.9704
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.72ALOGPS
logP0.77ALOGPS
logP-2ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)16.35ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area4.36 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.51 m3·mol-1ChemAxon
Polarizability4.37 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound11646
PubChem Substance46505791
ChEBI59059
ChEMBL
HETMNC
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Myoglobin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Myoglobin P02144 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:24