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Identification
NameHexane
Accession NumberDB02764  (EXPT01730)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsAcyclic Alkanes
Substituentsacyclic alkane; hydrocarbon
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
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 + 0.9906
Blood Brain Barrier + 0.9861
Caco-2 permeable + 0.8324
P-glycoprotein substrate Non-substrate 0.6733
P-glycoprotein inhibitor I Non-inhibitor 0.9136
P-glycoprotein inhibitor II Non-inhibitor 0.8647
Renal organic cation transporter Non-inhibitor 0.892
CYP450 2C9 substrate Non-substrate 0.8362
CYP450 2D6 substrate Non-substrate 0.7703
CYP450 3A4 substrate Non-substrate 0.7155
CYP450 1A2 substrate Non-inhibitor 0.6163
CYP450 2C9 substrate Non-inhibitor 0.9361
CYP450 2D6 substrate Non-inhibitor 0.9302
CYP450 2C19 substrate Non-inhibitor 0.9464
CYP450 3A4 substrate Non-inhibitor 0.987
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7973
Ames test Non AMES toxic 0.995
Carcinogenicity Carcinogens 0.6584
Biodegradation Ready biodegradable 0.7562
Rat acute toxicity 1.3046 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9026
hERG inhibition (predictor II) Non-inhibitor 0.834
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 Solubility0.0333ALOGPS
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra1D 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
ResourceLink
KEGG CompoundC11271
PubChem Compound8058
PubChem Substance46507914
ChemSpider7767
ChEBI29021
ChEMBL
HETHEX
WikipediaHexane
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 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

2. 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

3. 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 17:19