Identification
- Generic Name
- N-Butyl Isocyanide
- DrugBank Accession Number
- DB01826
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-Butyl Isocyanide (DB01826)
- Weight
- Average: 83.1317
Monoisotopic: 83.073499293 - Chemical Formula
- C5H9N
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCamphor 5-monooxygenase Not Available Pseudomonas putida UMyoglobin Not Available Humans UCytochrome c' Not Available Rhodobacter capsulatus UGroup 1 truncated hemoglobin GlbN Not Available Mycobacterium tuberculosis - 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.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
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2T7Q0CK9IF
- CAS number
- 2769-64-4
- InChI Key
- FSBLVBBRXSCOKU-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3
- IUPAC Name
- 1-isocyanobutane
- SMILES
- CCCC[N+]#[C-]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 76008
- PubChem Substance
- 46509064
- ChemSpider
- 68507
- ZINC
- ZINC000053683318
- PDBe Ligand
- NBN
- PDB Entries
- 101m / 103m / 104m / 105m / 107m / 108m / 111m / 1gei / 1gej / 1gek … show 6 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source boiling point (°C) 120 °C Not Available - Predicted Properties
Property Value Source Water Solubility 0.5 mg/mL ALOGPS logP 2.16 ALOGPS logP -0.63 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 16.22 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 2 Chemaxon Refractivity 35.39 m3·mol-1 Chemaxon Polarizability 10.22 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 + 0.9094 Blood Brain Barrier + 0.9609 Caco-2 permeable + 0.7897 P-glycoprotein substrate Non-substrate 0.7197 P-glycoprotein inhibitor I Non-inhibitor 0.9453 P-glycoprotein inhibitor II Non-inhibitor 0.902 Renal organic cation transporter Non-inhibitor 0.6765 CYP450 2C9 substrate Non-substrate 0.8146 CYP450 2D6 substrate Non-substrate 0.5623 CYP450 3A4 substrate Non-substrate 0.6907 CYP450 1A2 substrate Non-inhibitor 0.6083 CYP450 2C9 inhibitor Non-inhibitor 0.906 CYP450 2D6 inhibitor Non-inhibitor 0.8627 CYP450 2C19 inhibitor Non-inhibitor 0.8783 CYP450 3A4 inhibitor Non-inhibitor 0.9811 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8626 Ames test Non AMES toxic 0.9065 Carcinogenicity Carcinogens 0.5887 Biodegradation Ready biodegradable 0.874 Rat acute toxicity 2.4628 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7757 hERG inhibition (predictor II) Non-inhibitor 0.9022
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Pseudomonas putida
- Pharmacological action
- Unknown
- General Function
- Iron ion binding
- Specific Function
- Involved in a camphor oxidation system.
- Gene Name
- camC
- Uniprot ID
- P00183
- Uniprot Name
- Camphor 5-monooxygenase
- Molecular Weight
- 46668.8 Da
References
- 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]
- Kind
- Protein
- Organism
- Rhodobacter capsulatus
- Pharmacological action
- Unknown
- General Function
- Iron ion binding
- Specific Function
- Cytochrome c' is the most widely occurring bacterial c-type cytochrome. Cytochromes c' are high-spin proteins and the heme has no sixth ligand. Their exact function is not known.
- Gene Name
- Not Available
- Uniprot ID
- P00147
- Uniprot Name
- Cytochrome c'
- Molecular Weight
- 13205.62 Da
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Binds oxygen cooperatively with very high affinity (P(50) = 0.013 mmHg at 20 degrees Celsius) because of a fast combination (25 microM(-1).s(-1)) and a slow dissociation (0.2 s(-1)) rate.
- Specific Function
- Heme binding
- Gene Name
- glbN
- Uniprot ID
- P9WN25
- Uniprot Name
- Group 1 truncated hemoglobin GlbN
- Molecular Weight
- 14448.445 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52