Identification

Generic Name
Isocyanomethane
DrugBank Accession Number
DB04337
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 41.0519
Monoisotopic: 41.026549101
Chemical Formula
C2H3N
Synonyms
  • Methyl isocyanide
  • Methyl isonitrile
  • Methylisonitrile

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMyoglobinNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as organic isocyanides. These are organic compounds containing the isomer HN+#C- of hydrocyanic acid, HC#N, or its hydrocarbyl derivatives RNC (RN+#C-).
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Organic isocyanides
Direct Parent
Organic isocyanides
Alternative Parents
Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Organic isocyanide / Organopnictogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
isocyanide (CHEBI:44177)
Affected organisms
Not Available

Chemical Identifiers

UNII
B5B6DXM7GG
CAS number
593-75-9
InChI Key
ZRKSVHFXTRFQFL-UHFFFAOYSA-N
InChI
InChI=1S/C2H3N/c1-3-2/h1H3
IUPAC Name
isocyanomethane
SMILES
C[N+]#[C-]

References

General References
Not Available
PubChem Compound
11646
PubChem Substance
46505791
ChemSpider
11156
ChEBI
44177
PDBe Ligand
MNC
Wikipedia
Methyl_isocyanide
PDB Entries
110m / 2hbd / 2myb

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.72 mg/mLALOGPS
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
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6578
Blood Brain Barrier+0.9381
Caco-2 permeable+0.6972
P-glycoprotein substrateNon-substrate0.8984
P-glycoprotein inhibitor INon-inhibitor0.9809
P-glycoprotein inhibitor IINon-inhibitor0.9711
Renal organic cation transporterNon-inhibitor0.879
CYP450 2C9 substrateNon-substrate0.8055
CYP450 2D6 substrateNon-substrate0.8141
CYP450 3A4 substrateNon-substrate0.749
CYP450 1A2 substrateNon-inhibitor0.8977
CYP450 2C9 inhibitorNon-inhibitor0.9447
CYP450 2D6 inhibitorNon-inhibitor0.9547
CYP450 2C19 inhibitorNon-inhibitor0.9501
CYP450 3A4 inhibitorNon-inhibitor0.9729
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9282
Ames testNon AMES toxic0.9502
CarcinogenicityCarcinogens 0.5286
BiodegradationReady biodegradable0.8244
Rat acute toxicity2.5418 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9068
hERG inhibition (predictor II)Non-inhibitor0.9704
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Mass Spectrum (Electron Ionization)MSsplash10-0006-9000000000-e015578e4d30c010ab8e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Oxygen transporter activity
Specific Function
Serves as a reserve supply of oxygen and facilitates the movement of oxygen within muscles.
Gene Name
MB
Uniprot ID
P02144
Uniprot Name
Myoglobin
Molecular Weight
17183.725 Da
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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52