Methyl Isocyanide

Identification

Name
Methyl Isocyanide
Accession Number
DB04337  (EXPT02202)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 41.0519
Monoisotopic: 41.026549101
Chemical Formula
C2H3N
InChI Key
ZRKSVHFXTRFQFL-UHFFFAOYSA-N
InChI
InChI=1S/C2H3N/c1-3-2/h1H3
IUPAC Name
isocyanomethane
SMILES
C[N+]#[C-]

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMyoglobinNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11646
PubChem Substance
46505791
ChemSpider
11156
ChEBI
44177
HET
MNC
PDB Entries
110m / 2hbd / 2myb

Clinical Trials

Clinical Trials
Not Available

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

Taxonomy

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
Organic isocyanide / Organopnictogen compound / Hydrocarbon derivative / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
isocyanide (CHEBI:44177)

Targets

Kind
Protein
Organism
Human
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. [PubMed:17139284]
  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:17016423]
  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:10592235]

Drug created on June 13, 2005 07:24 / Updated on October 02, 2017 05:33