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Identification
NameDodecane-Trimethylamine
Accession NumberDB02779  (EXPT00833)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 228.4372
Monoisotopic: 228.269125093
Chemical FormulaC15H34N
InChI KeyInChIKey=VICYBMUVWHJEFT-UHFFFAOYSA-N
InChI
InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1
IUPAC Name
dodecyltrimethylazanium
SMILES
CCCCCCCCCCCC[N+](C)(C)C
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsNot Available
SubstituentsNot Available
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 - 0.8956
Blood Brain Barrier + 0.9693
Caco-2 permeable + 0.7014
P-glycoprotein substrate Non-substrate 0.5098
P-glycoprotein inhibitor I Non-inhibitor 0.9556
P-glycoprotein inhibitor II Non-inhibitor 0.7862
Renal organic cation transporter Non-inhibitor 0.6184
CYP450 2C9 substrate Non-substrate 0.8557
CYP450 2D6 substrate Non-substrate 0.6596
CYP450 3A4 substrate Substrate 0.5059
CYP450 1A2 substrate Non-inhibitor 0.8243
CYP450 2C9 substrate Non-inhibitor 0.947
CYP450 2D6 substrate Non-inhibitor 0.9149
CYP450 2C19 substrate Non-inhibitor 0.9266
CYP450 3A4 substrate Non-inhibitor 0.9831
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9722
Ames test Non AMES toxic 0.9617
Carcinogenicity Carcinogens 0.7243
Biodegradation Ready biodegradable 0.8286
Rat acute toxicity 2.8455 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8233
hERG inhibition (predictor II) Non-inhibitor 0.5139
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.17e-05 g/lALOGPS
logP1.26ALOGPS
logP0.91ChemAxon
logS-7.3ALOGPS
physiological charge1ChemAxon
hydrogen acceptor count0ChemAxon
hydrogen donor count0ChemAxon
polar surface area0ChemAxon
rotatable bond count11ChemAxon
refractivity86.58ChemAxon
polarizability32.51ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound8153
PubChem Substance46506419
ChemSpider7861
ChEBI41378
ChEMBL
PharmGKBPA451988
HETCAT
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Tyrosine-protein phosphatase non-receptor type 11

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Tyrosine-protein phosphatase non-receptor type 11 Q06124 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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19