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Identification
NameDodecane
Accession NumberDB02771  (EXPT01091)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number112-40-3
WeightAverage: 170.3348
Monoisotopic: 170.203450832
Chemical FormulaC12H26
InChI KeySNRUBQQJIBEYMU-UHFFFAOYSA-N
InChI
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
IUPAC Name
dodecane
SMILES
CCCCCCCCCCCC
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-9.6 °CPhysProp
boiling point216.3 °CPhysProp
water solubility0.0037 mg/L (at 25 °C)KERTES,AS (1989)
logP6.10COATES,M ET AL. (1985)
Predicted Properties
PropertyValueSource
water solubility1.76e-04 g/lALOGPS
logP6.42ALOGPS
logP5.8ChemAxon
logS-6ALOGPS
physiological charge0ChemAxon
hydrogen acceptor count0ChemAxon
hydrogen donor count0ChemAxon
polar surface area0ChemAxon
rotatable bond count9ChemAxon
refractivity57.01ChemAxon
polarizability24.83ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MS
References
Synthesis Reference

Robert F. Tavares, Elliot Katten, “Novel process for the synthesis of tricyclo[6.2.2.0.sup.3,8 ]dodecane derivatives.” U.S. Patent US4067906, issued October, 1976.

US4067906
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC08374
PubChem Compound8182
PubChem Substance46505000
ChEBI28817
ChEMBL
HETD12
WikipediaDodecane
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Outer membrane protein C

Kind: protein

Organism: Klebsiella pneumoniae

Pharmacological action: unknown

Components

Name UniProt ID Details
Outer membrane protein C Q48473 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