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Identification
NameHexane
Accession NumberDB02764  (EXPT01730)
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
Categories
CAS number110-54-3
WeightAverage: 86.1754
Monoisotopic: 86.109550448
Chemical FormulaC6H14
InChI KeyVLKZOEOYAKHREP-UHFFFAOYSA-N
InChI
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
IUPAC Name
hexane
SMILES
CCCCCC
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acyclic alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassAlkanes
Sub ClassAcyclic alkanes
Direct ParentAcyclic alkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
PropertyValueProbability
Human Intestinal Absorption+0.9906
Blood Brain Barrier+0.9861
Caco-2 permeable+0.8324
P-glycoprotein substrateNon-substrate0.6733
P-glycoprotein inhibitor INon-inhibitor0.9136
P-glycoprotein inhibitor IINon-inhibitor0.8647
Renal organic cation transporterNon-inhibitor0.892
CYP450 2C9 substrateNon-substrate0.8362
CYP450 2D6 substrateNon-substrate0.7703
CYP450 3A4 substrateNon-substrate0.7155
CYP450 1A2 substrateNon-inhibitor0.6163
CYP450 2C9 substrateNon-inhibitor0.9361
CYP450 2D6 substrateNon-inhibitor0.9302
CYP450 2C19 substrateNon-inhibitor0.9464
CYP450 3A4 substrateNon-inhibitor0.987
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7973
Ames testNon AMES toxic0.995
CarcinogenicityCarcinogens 0.6584
BiodegradationReady biodegradable0.7562
Rat acute toxicity1.3046 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9026
hERG inhibition (predictor II)Non-inhibitor0.834
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point-95.3 °CPhysProp
boiling point68.7 °CPhysProp
water solubility9.5 mg/L (at 25 °C)MCAULIFFE,C (1966)
logP3.90HANSCH,C ET AL. (1995)
logS-3.84ADME Research, USCD
Predicted Properties
PropertyValueSource
Water Solubility0.0333 mg/mLALOGPS
logP4.02ALOGPS
logP3.13ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.41 m3·mol-1ChemAxon
Polarizability12.3 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS1D NMR
References
Synthesis Reference

Willy D. Kollmeyer, “Process for preparing 3-azabicyclo(3.1.0)hexane-2-carbonitrile.” U.S. Patent US4225499, issued August, 1949.

US4225499
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

2. Triosephosphate isomerase, glycosomal

Kind: protein

Organism: Trypanosoma cruzi

Pharmacological action: unknown

Components

Name UniProt ID Details
Triosephosphate isomerase, glycosomal P52270 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. Glycolipid transfer protein

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glycolipid transfer protein Q9NZD2 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 17:19