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Identification
NameCyclohexylformamide
Accession NumberDB03559  (EXPT01065)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 127.1842
Monoisotopic: 127.099714043
Chemical FormulaC7H13NO
InChI KeyInChIKey=SWGXDLRCJNEEGZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)
IUPAC Name
N-cyclohexylformamide
SMILES
O=CNC1CCCCC1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassCarboxylic Acid Derivatives
Direct parentSecondary Carboxylic Acid Amides
Alternative parentsPolyamines; Carboxylic Acids
Substituentscarboxylic acid; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the secondary carboxylic acid amides. These are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).
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 + 0.9809
Blood Brain Barrier + 0.9919
Caco-2 permeable + 0.6551
P-glycoprotein substrate Non-substrate 0.8128
P-glycoprotein inhibitor I Non-inhibitor 0.9629
P-glycoprotein inhibitor II Non-inhibitor 0.9581
Renal organic cation transporter Non-inhibitor 0.7983
CYP450 2C9 substrate Non-substrate 0.8008
CYP450 2D6 substrate Non-substrate 0.7603
CYP450 3A4 substrate Non-substrate 0.6784
CYP450 1A2 substrate Non-inhibitor 0.7347
CYP450 2C9 substrate Non-inhibitor 0.9598
CYP450 2D6 substrate Non-inhibitor 0.9609
CYP450 2C19 substrate Non-inhibitor 0.8485
CYP450 3A4 substrate Non-inhibitor 0.9831
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8177
Ames test Non AMES toxic 0.9216
Carcinogenicity Non-carcinogens 0.8913
Biodegradation Ready biodegradable 0.6611
Rat acute toxicity 1.8207 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9284
hERG inhibition (predictor II) Non-inhibitor 0.9492
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.88e+01 g/lALOGPS
logP1.23ALOGPS
logP0.94ChemAxon
logS-0.83ALOGPS
pKa (strongest acidic)16.45ChemAxon
pKa (strongest basic)0.093ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count1ChemAxon
polar surface area29.1ChemAxon
rotatable bond count1ChemAxon
refractivity35.89ChemAxon
polarizability14.44ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound13017
PubChem Substance46505617
ChEBI17945
ChEMBL
HETCXF
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Alcohol dehydrogenase 1C

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Alcohol dehydrogenase 1C P00326 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
  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

2. Alcohol dehydrogenase 4

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Alcohol dehydrogenase 4 P08319 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
  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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21