Ethyl Isocyanide
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Identification
- Generic Name
- Ethyl Isocyanide
- DrugBank Accession Number
- DB03399
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 56.0864
Monoisotopic: 56.050024197 - Chemical Formula
- C3H6N
- Synonyms
- Not Available
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 nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Organic cyanides
- Direct Parent
- Nitriles
- Alternative Parents
- Organopnictogen compounds / Hydrocarbon derivatives / Organic cations
- Substituents
- Aliphatic acyclic compound / Carbonitrile / Hydrocarbon derivative / Organic cation / Organopnictogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JEGVKBYNUPNGJU-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H6N/c1-3-4-2/h2H,3H2,1H3/q+1
- IUPAC Name
- ethyl(methylidyne)azanium
- SMILES
- CC[N+]#C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4474585
- PubChem Substance
- 46504585
- ChemSpider
- 3672805
- ZINC
- ZINC000014880747
- PDBe Ligand
- ENC
- PDB Entries
- 106m / 109m / 2hbc / 2mya / 2mye
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 1.08 mg/mL ALOGPS logP 1.58 ALOGPS logP -1.6 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 16.27 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 17.46 m3·mol-1 Chemaxon Polarizability 6.57 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 + 0.8791 Blood Brain Barrier + 0.9388 Caco-2 permeable + 0.729 P-glycoprotein substrate Non-substrate 0.8351 P-glycoprotein inhibitor I Non-inhibitor 0.9707 P-glycoprotein inhibitor II Non-inhibitor 0.9167 Renal organic cation transporter Non-inhibitor 0.8327 CYP450 2C9 substrate Non-substrate 0.8377 CYP450 2D6 substrate Non-substrate 0.7948 CYP450 3A4 substrate Non-substrate 0.7595 CYP450 1A2 substrate Non-inhibitor 0.7151 CYP450 2C9 inhibitor Non-inhibitor 0.8744 CYP450 2D6 inhibitor Non-inhibitor 0.9216 CYP450 2C19 inhibitor Non-inhibitor 0.9195 CYP450 3A4 inhibitor Non-inhibitor 0.9706 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8109 Ames test Non AMES toxic 0.982 Carcinogenicity Carcinogens 0.7038 Biodegradation Ready biodegradable 0.734 Rat acute toxicity 2.3644 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.865 hERG inhibition (predictor II) Non-inhibitor 0.9398
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-056r-9000000000-fda4002f7aed3701f54e 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]- 114.65106 predictedDeepCCS 1.0 (2019) [M+H]+ 116.54648 predictedDeepCCS 1.0 (2019) [M+Na]+ 124.23724 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