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Identification
NameAcetone Cyanohydrin
Accession NumberDB02203  (EXPT00968)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number75-86-5
WeightAverage: 85.1045
Monoisotopic: 85.052763851
Chemical FormulaC4H7NO
InChI KeyInChIKey=MWFMGBPGAXYFAR-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
IUPAC Name
2-hydroxy-2-methylpropanenitrile
SMILES
CC(C)(O)C#N
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassAlcohols and Polyols
SubclassTertiary Alcohols
Direct parentTertiary Alcohols
Alternative parentsCyanohydrins; Polyamines
Substituentscyanohydrin; carbonitrile; polyamine; nitrile; organonitrogen compound
Classification descriptionThis compound belongs to the tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
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 + 0.985
Blood Brain Barrier + 0.938
Caco-2 permeable + 0.6375
P-glycoprotein substrate Non-substrate 0.8178
P-glycoprotein inhibitor I Non-inhibitor 0.9371
P-glycoprotein inhibitor II Non-inhibitor 0.9481
Renal organic cation transporter Non-inhibitor 0.9369
CYP450 2C9 substrate Non-substrate 0.7851
CYP450 2D6 substrate Non-substrate 0.8788
CYP450 3A4 substrate Non-substrate 0.6231
CYP450 1A2 substrate Non-inhibitor 0.8145
CYP450 2C9 substrate Non-inhibitor 0.8873
CYP450 2D6 substrate Non-inhibitor 0.9166
CYP450 2C19 substrate Non-inhibitor 0.8009
CYP450 3A4 substrate Non-inhibitor 0.9013
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.885
Ames test Non AMES toxic 0.9575
Carcinogenicity Carcinogens 0.6235
Biodegradation Not ready biodegradable 0.5107
Rat acute toxicity 3.4934 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9703
hERG inhibition (predictor II) Non-inhibitor 0.9485
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point-19 °CPhysProp
boiling point171 °CPhysProp
water solubility1E+006 mg/LSMILEY,RA (1981)
Predicted Properties
PropertyValueSource
water solubility2.60e+01 g/lALOGPS
logP-0.29ALOGPS
logP0.019ChemAxon
logS-0.52ALOGPS
pKa (strongest acidic)12.76ChemAxon
pKa (strongest basic)-3.8ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area44.02ChemAxon
rotatable bond count0ChemAxon
refractivity22.53ChemAxon
polarizability8.81ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Wilhelm Gruber, Guenter Schroeder, “Method for making .alpha.-hydroxy-isobutyramide from acetone cyanohydrin.” U.S. Patent US4018829, issued December, 1973.

US4018829
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC02659
PubChem Compound6406
PubChem Substance46505571
ChemSpider6166
ChEBI15348
ChEMBL
HETCNH
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17