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Identification
NameCyclohexane
Accession NumberDB03561  (EXPT00914)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
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 number110-82-7
WeightAverage: 84.1595
Monoisotopic: 84.093900384
Chemical FormulaC6H12
InChI KeyXDTMQSROBMDMFD-UHFFFAOYSA-N
InChI
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
IUPAC Name
cyclohexane
SMILES
C1CCCCC1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
KingdomOrganic compounds
Super ClassHydrocarbons
ClassAlkanes
Sub ClassCycloalkanes
Direct ParentCycloalkanes
Alternative ParentsNot Available
Substituents
  • Cycloalkane
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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+0.9869
Blood Brain Barrier+0.9612
Caco-2 permeable+0.8164
P-glycoprotein substrateNon-substrate0.8284
P-glycoprotein inhibitor INon-inhibitor0.9747
P-glycoprotein inhibitor IINon-inhibitor0.9602
Renal organic cation transporterNon-inhibitor0.7927
CYP450 2C9 substrateNon-substrate0.8532
CYP450 2D6 substrateNon-substrate0.8233
CYP450 3A4 substrateNon-substrate0.8092
CYP450 1A2 substrateNon-inhibitor0.8492
CYP450 2C9 substrateNon-inhibitor0.9374
CYP450 2D6 substrateNon-inhibitor0.9708
CYP450 2C19 substrateNon-inhibitor0.9589
CYP450 3A4 substrateNon-inhibitor0.9816
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8009
Ames testNon AMES toxic0.9763
CarcinogenicityNon-carcinogens0.7151
BiodegradationReady biodegradable0.5313
Rat acute toxicity1.3606 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8079
hERG inhibition (predictor II)Non-inhibitor0.9477
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point6.6 °CPhysProp
boiling point80.7 °CPhysProp
water solubility55 mg/L (at 25 °C)MCAULIFFE,C (1966)
logP3.44HANSCH,C ET AL. (1995)
logS-3.1ADME Research, USCD
Predicted Properties
PropertyValueSource
Water Solubility0.0393 mg/mLALOGPS
logP3.46ALOGPS
logP2.67ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.61 m3·mol-1ChemAxon
Polarizability11.07 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS/MSMS1D NMR
References
Synthesis Reference

Brian J. Willis, Philip A. Christenson, Robert Mack, “Halogen containing cyclohexane derivatives, methods of preparation and compositions containing same.” U.S. Patent US4308401, issued July, 1934.

US4308401
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. Trypsin-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Trypsin-1 P07477 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

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