Isocyanomethane
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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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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMyoglobin Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
Clinical Trials
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
Property Value Source Water Solubility 3.72 mg/mL ALOGPS logP 0.77 ALOGPS logP -2 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 16.35 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 4.36 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 21.51 m3·mol-1 Chemaxon Polarizability 4.37 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.9447 CYP450 2D6 inhibitor Non-inhibitor 0.9547 CYP450 2C19 inhibitor Non-inhibitor 0.9501 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9000000000-8c438c4dc2a0451e6199 Mass Spectrum (Electron Ionization) MS splash10-0006-9000000000-e015578e4d30c010ab8e Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 110.045135 predictedDeepCCS 1.0 (2019) [M+H]+ 111.840096 predictedDeepCCS 1.0 (2019) [M+Na]+ 119.11508 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMyoglobin
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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