N-Butyl Isocyanide

Identification

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Name
N-Butyl Isocyanide
Accession Number
DB01826  (EXPT02302)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
2769-64-4
Weight
Average: 83.1317
Monoisotopic: 83.073499293
Chemical Formula
C5H9N
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-]

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCamphor 5-monooxygenaseNot AvailablePseudomonas putida
UCytochrome c'Not AvailableRhodobacter capsulatus
UGroup 1 truncated hemoglobin GlbNNot AvailableMycobacterium tuberculosis
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
76008
PubChem Substance
46509064
ChemSpider
68507
HET
NBN
PDB Entries
101m / 103m / 104m / 105m / 107m / 108m / 111m / 1gei / 1gej / 1gek
show 6 more

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
PropertyValueSource
boiling point (°C)120 °CNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.5 mg/mLALOGPS
logP2.16ALOGPS
logP-0.63ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)16.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area4.36 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.39 m3·mol-1ChemAxon
Polarizability10.22 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9094
Blood Brain Barrier+0.9609
Caco-2 permeable+0.7897
P-glycoprotein substrateNon-substrate0.7197
P-glycoprotein inhibitor INon-inhibitor0.9453
P-glycoprotein inhibitor IINon-inhibitor0.902
Renal organic cation transporterNon-inhibitor0.6765
CYP450 2C9 substrateNon-substrate0.8146
CYP450 2D6 substrateNon-substrate0.5623
CYP450 3A4 substrateNon-substrate0.6907
CYP450 1A2 substrateNon-inhibitor0.6083
CYP450 2C9 inhibitorNon-inhibitor0.906
CYP450 2D6 inhibitorNon-inhibitor0.8627
CYP450 2C19 inhibitorNon-inhibitor0.8783
CYP450 3A4 inhibitorNon-inhibitor0.9811
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8626
Ames testNon AMES toxic0.9065
CarcinogenicityCarcinogens 0.5887
BiodegradationReady biodegradable0.874
Rat acute toxicity2.4628 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7757
hERG inhibition (predictor II)Non-inhibitor0.9022
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
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
Not Available

Targets

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
  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]
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
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. [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 September 02, 2019 17:10