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Identification
NameN-Octane
Accession NumberDB02440  (EXPT02416)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number111-65-9
WeightAverage: 114.2285
Monoisotopic: 114.140850576
Chemical FormulaC8H18
InChI KeyTVMXDCGIABBOFY-UHFFFAOYSA-N
InChI
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
IUPAC Name
octane
SMILES
CCCCCCCC
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 + 0.9921
Blood Brain Barrier + 0.9821
Caco-2 permeable + 0.8284
P-glycoprotein substrate Non-substrate 0.6915
P-glycoprotein inhibitor I Non-inhibitor 0.8985
P-glycoprotein inhibitor II Non-inhibitor 0.7267
Renal organic cation transporter Non-inhibitor 0.878
CYP450 2C9 substrate Non-substrate 0.848
CYP450 2D6 substrate Non-substrate 0.7762
CYP450 3A4 substrate Non-substrate 0.7237
CYP450 1A2 substrate Non-inhibitor 0.6175
CYP450 2C9 substrate Non-inhibitor 0.9349
CYP450 2D6 substrate Non-inhibitor 0.9373
CYP450 2C19 substrate Non-inhibitor 0.954
CYP450 3A4 substrate Non-inhibitor 0.9877
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8149
Ames test Non AMES toxic 0.9965
Carcinogenicity Carcinogens 0.642
Biodegradation Ready biodegradable 0.7561
Rat acute toxicity 1.3444 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.862
hERG inhibition (predictor II) Non-inhibitor 0.8109
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point-56.8 °CPhysProp
boiling point125.6 °CPhysProp
water solubility0.66 mg/L (at 25 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP5.18MILLER,MM ET AL. (1985)
logS-5.24ADME Research, USCD
Predicted Properties
PropertyValueSource
Water Solubility0.00337ALOGPS
logP4.73ALOGPS
logP4.02ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.61 m3·mol-1ChemAxon
Polarizability16.42 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraMS/MS1D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC01387
PubChem Compound356
PubChem Substance46508950
ChemSpider349
ChEBI17590
ChEMBL
HETOCT
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. H(+)/Cl(-) exchange transporter ClcA

Kind: protein

Organism: Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)

Pharmacological action: unknown

Components

Name UniProt ID Details
H(+)/Cl(-) exchange transporter ClcA Q8ZRP8 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. cAMP-dependent protein kinase catalytic subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cAMP-dependent protein kinase catalytic subunit alpha P17612 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 17:18