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Identification
NameCyclohexanol
Accession NumberDB03703  (EXPT01066)
TypeSmall Molecule
GroupsExperimental
Description

Monohydroxy derivatives of cyclohexanes that contain the general formula R-C6H11O. They have a camphorlike odor and are used in making soaps, insecticides, germicides, dry cleaning, and plasticizers. [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 number108-93-0
WeightAverage: 100.1589
Monoisotopic: 100.088815006
Chemical FormulaC6H12O
InChI KeyHPXRVTGHNJAIIH-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
IUPAC Name
cyclohexanol
SMILES
OC1CCCCC1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassAlcohols and polyols
Sub ClassSecondary alcohols
Direct ParentCyclohexanols
Alternative Parents
Substituents
  • Cyclohexanol
  • Cyclic alcohol
  • Hydrocarbon derivative
  • 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+0.9849
Blood Brain Barrier+0.9311
Caco-2 permeable+0.7422
P-glycoprotein substrateNon-substrate0.7388
P-glycoprotein inhibitor INon-inhibitor0.9508
P-glycoprotein inhibitor IINon-inhibitor0.9814
Renal organic cation transporterNon-inhibitor0.8171
CYP450 2C9 substrateNon-substrate0.8143
CYP450 2D6 substrateNon-substrate0.8694
CYP450 3A4 substrateNon-substrate0.6684
CYP450 1A2 substrateNon-inhibitor0.866
CYP450 2C9 substrateNon-inhibitor0.9136
CYP450 2D6 substrateNon-inhibitor0.961
CYP450 2C19 substrateNon-inhibitor0.9434
CYP450 3A4 substrateNon-inhibitor0.9819
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9599
Ames testNon AMES toxic0.9393
CarcinogenicityNon-carcinogens0.8926
BiodegradationReady biodegradable0.7208
Rat acute toxicity1.8237 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7564
hERG inhibition (predictor II)Non-inhibitor0.9174
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point25.4 °CPhysProp
boiling point160.8 °CPhysProp
water solubility4.2E+004 mg/L (at 10 °C)FISHER,WB & VANPEPPEN,JF (1978)
logP1.23HANSCH,C ET AL. (1995)
logS-0.44ADME Research, USCD
Predicted Properties
PropertyValueSource
Water Solubility17.2 mg/mLALOGPS
logP1.35ALOGPS
logP1.28ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)18.18ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.28 m3·mol-1ChemAxon
Polarizability11.94 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS1D NMR
References
Synthesis Reference

Raymond J. Duggan, “Process for preparing cyclohexanone from cyclohexanol.” U.S. Patent US3974221, issued June, 1942.

US3974221
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. Alcohol dehydrogenase 1B

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Alcohol dehydrogenase 1B P00325 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 17:22