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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassAlcohols and Polyols
SubclassSecondary Alcohols
Direct parentCyclohexanols
Alternative parentsCyclic Alcohols and Derivatives; Polyamines
Substituentscyclic alcohol; polyamine
Classification descriptionThis compound belongs to the cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
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 + 0.9849
Blood Brain Barrier + 0.9311
Caco-2 permeable + 0.7422
P-glycoprotein substrate Non-substrate 0.7388
P-glycoprotein inhibitor I Non-inhibitor 0.9508
P-glycoprotein inhibitor II Non-inhibitor 0.9814
Renal organic cation transporter Non-inhibitor 0.8171
CYP450 2C9 substrate Non-substrate 0.8143
CYP450 2D6 substrate Non-substrate 0.8694
CYP450 3A4 substrate Non-substrate 0.6684
CYP450 1A2 substrate Non-inhibitor 0.866
CYP450 2C9 substrate Non-inhibitor 0.9136
CYP450 2D6 substrate Non-inhibitor 0.961
CYP450 2C19 substrate Non-inhibitor 0.9434
CYP450 3A4 substrate Non-inhibitor 0.9819
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9599
Ames test Non AMES toxic 0.9393
Carcinogenicity Non-carcinogens 0.8926
Biodegradation Ready biodegradable 0.7208
Rat acute toxicity 1.8237 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7564
hERG inhibition (predictor II) Non-inhibitor 0.9174
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 solubility1.72e+01 g/lALOGPS
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 area20.23ChemAxon
rotatable bond count0ChemAxon
refractivity29.28ChemAxon
polarizability11.94ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
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
ResourceLink
KEGG CompoundC00854
PubChem Compound7966
PubChem Substance46504858
BindingDB5
ChEBI18099
ChEMBL
HETCXL
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