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Identification
NameCyanamide
Accession NumberDB02679  (EXPT00971)
TypeSmall Molecule
GroupsExperimental
Description

A cyanide compound which has been used as a fertilizer, defoliant and in many manufacturing processes. It often occurs as the calcium salt, sometimes also referred to as cyanamide. The citrated calcium salt is used in the treatment of alcoholism. [PubChem]

Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number420-04-2
WeightAverage: 42.04
Monoisotopic: 42.021798074
Chemical FormulaCH2N2
InChI KeyXZMCDFZZKTWFGF-UHFFFAOYSA-N
InChI
InChI=1S/CH2N2/c2-1-3/h2H2
IUPAC Name
aminoformonitrile
SMILES
NC#N
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as organonitrogen compounds. These are organic compounds containing a nitrogen atom.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassNot Available
Sub ClassNot Available
Direct ParentOrganonitrogen compounds
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9191
Blood Brain Barrier+0.9102
Caco-2 permeable+0.5777
P-glycoprotein substrateNon-substrate0.8947
P-glycoprotein inhibitor INon-inhibitor0.9851
P-glycoprotein inhibitor IINon-inhibitor0.9805
Renal organic cation transporterNon-inhibitor0.8922
CYP450 2C9 substrateNon-substrate0.8712
CYP450 2D6 substrateNon-substrate0.8051
CYP450 3A4 substrateNon-substrate0.8581
CYP450 1A2 substrateNon-inhibitor0.9431
CYP450 2C9 substrateNon-inhibitor0.8919
CYP450 2D6 substrateNon-inhibitor0.9802
CYP450 2C19 substrateNon-inhibitor0.9602
CYP450 3A4 substrateNon-inhibitor0.8841
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8885
Ames testNon AMES toxic0.9315
CarcinogenicityCarcinogens 0.5204
BiodegradationReady biodegradable0.7482
Rat acute toxicity2.4961 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9484
hERG inhibition (predictor II)Non-inhibitor0.9767
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point44 °CPhysProp
boiling point83 °C at 5.00E-01 mm HgPhysProp
water solubility5E+005 mg/L (at 25 °C)SHIU,WY ET AL. (1990)
logP-0.82TOMLIN,C (1994)
pKa1.03 (at 25 °C)FORGIONE,PS (1987)
Predicted Properties
PropertyValueSource
Water Solubility27.4 mg/mLALOGPS
logP-0.86ALOGPS
logP-0.64ChemAxon
logS-0.19ALOGPS
pKa (Strongest Acidic)10.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.81 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity10.88 m3·mol-1ChemAxon
Polarizability3.68 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS
References
Synthesis Reference

Joachim Ebeling, “Process for the preparation of calcium cyanamide.” U.S. Patent US4849197, issued July, 1931.

US4849197
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Carbonic anhydrase 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Carbonic anhydrase 2 P00918 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18