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
External IDs NSC-403656
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNII8E7S519M3P
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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Alcohol dehydrogenase 1BProteinunknownNot AvailableHumanP00325 details
Related Articles
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis Reference

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

US3974221
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point (°C)25.4 °CPhysProp
boiling point (°C)160.8 °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
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 inhibitorNon-inhibitor0.9136
CYP450 2D6 inhibitorNon-inhibitor0.961
CYP450 2C19 inhibitorNon-inhibitor0.9434
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-366e255469d84fceed6eView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-6f29b4ae6194ec13d2c2View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0aou-9000000000-42b2d912cef44647480dView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-f39d1dfb175a6355d672View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-1555bf67071e24eae0d6View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
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 ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclohexanols
Alternative ParentsCyclic alcohols and derivatives / Hydrocarbon derivatives
SubstituentsCyclohexanol / Cyclic alcohol / Hydrocarbon derivative / Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptorssecondary alcohol, cyclohexanols (CHEBI:18099 ) / a small molecule (CYCLOHEXANOL )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Not Available
Gene Name:
ADH1B
Uniprot ID:
P00325
Molecular Weight:
39854.21 Da
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:17139284 ]
  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:17016423 ]
Drug created on June 13, 2005 07:24 / Updated on June 24, 2017 13:21