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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number420-04-2
WeightAverage: 42.04
Monoisotopic: 42.021798074
Chemical FormulaCH2N2
InChI KeyInChIKey=XZMCDFZZKTWFGF-UHFFFAOYSA-N
InChI
InChI=1S/CH2N2/c2-1-3/h2H2
IUPAC Name
aminoformonitrile
SMILES
NC#N
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsNitriles
SubstituentsNot Available
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
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
Property Value Probability
Human Intestinal Absorption + 0.9191
Blood Brain Barrier + 0.9102
Caco-2 permeable + 0.5777
P-glycoprotein substrate Non-substrate 0.8947
P-glycoprotein inhibitor I Non-inhibitor 0.9851
P-glycoprotein inhibitor II Non-inhibitor 0.9805
Renal organic cation transporter Non-inhibitor 0.8922
CYP450 2C9 substrate Non-substrate 0.8712
CYP450 2D6 substrate Non-substrate 0.8051
CYP450 3A4 substrate Non-substrate 0.8581
CYP450 1A2 substrate Non-inhibitor 0.9431
CYP450 2C9 substrate Non-inhibitor 0.8919
CYP450 2D6 substrate Non-inhibitor 0.9802
CYP450 2C19 substrate Non-inhibitor 0.9602
CYP450 3A4 substrate Non-inhibitor 0.8841
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8885
Ames test Non AMES toxic 0.9315
Carcinogenicity Carcinogens 0.5204
Biodegradation Ready biodegradable 0.7482
Rat acute toxicity 2.4961 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9484
hERG inhibition (predictor II) Non-inhibitor 0.9767
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 solubility2.74e+01 g/lALOGPS
logP-0.86ALOGPS
logP-0.64ChemAxon
logS-0.19ALOGPS
pKa (strongest acidic)10.87ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area49.81ChemAxon
rotatable bond count0ChemAxon
refractivity10.88ChemAxon
polarizability3.68ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
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
ResourceLink
KEGG DrugD00123
KEGG CompoundC01566
PubChem Compound9864
PubChem Substance46506862
ChemSpider9480
ChEBI16698
ChEMBL
HETCNN
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

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