Tetramethylammonium Ion

Identification

Name
Tetramethylammonium Ion
Accession Number
DB03095  (EXPT03069)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
H0W55235FC
CAS number
Not Available
Weight
Average: 74.1448
Monoisotopic: 74.096974389
Chemical Formula
C4H12N
InChI Key
QEMXHQIAXOOASZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1
IUPAC Name
tetramethylazanium
SMILES
C[N+](C)(C)C

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UUDP-glucose 4-epimeraseNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
6380
PubChem Substance
46507268
ChemSpider
6140
BindingDB
50079455
ChEBI
46020
ChEMBL
CHEMBL46486
HET
TMA
PDB Entries
1ek6 / 1sw4 / 4ylq / 5jrq / 5kga

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.133 mg/mLALOGPS
logP-4.1ALOGPS
logP-4ChemAxon
logS-2.9ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.9 m3·mol-1ChemAxon
Polarizability9.75 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9545
Blood Brain Barrier+0.9569
Caco-2 permeable+0.6446
P-glycoprotein substrateNon-substrate0.8152
P-glycoprotein inhibitor INon-inhibitor0.988
P-glycoprotein inhibitor IINon-inhibitor0.9794
Renal organic cation transporterNon-inhibitor0.8791
CYP450 2C9 substrateNon-substrate0.8176
CYP450 2D6 substrateNon-substrate0.8208
CYP450 3A4 substrateNon-substrate0.5698
CYP450 1A2 substrateNon-inhibitor0.9523
CYP450 2C9 inhibitorNon-inhibitor0.9435
CYP450 2D6 inhibitorNon-inhibitor0.9598
CYP450 2C19 inhibitorNon-inhibitor0.9559
CYP450 3A4 inhibitorNon-inhibitor0.9614
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9433
Ames testNon AMES toxic0.9612
CarcinogenicityCarcinogens 0.784
BiodegradationReady biodegradable0.65
Rat acute toxicity2.1410 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.96
hERG inhibition (predictor II)Non-inhibitor0.8705
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Quaternary ammonium salts
Direct Parent
Tetraalkylammonium salts
Alternative Parents
Organopnictogen compounds / Organic salts / Hydrocarbon derivatives / Amines / Organic cations
Substituents
Tetraalkylammonium salt / Organopnictogen compound / Hydrocarbon derivative / Organic salt / Amine / Organic cation / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
quaternary ammonium ion (CHEBI:46020) / a small molecule (CPD-7679)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Udp-n-acetylglucosamine 4-epimerase activity
Specific Function
Catalyzes two distinct but analogous reactions: the reversible epimerization of UDP-glucose to UDP-galactose and the reversible epimerization of UDP-N-acetylglucosamine to UDP-N-acetylgalactosamine...
Gene Name
GALE
Uniprot ID
Q14376
Uniprot Name
UDP-glucose 4-epimerase
Molecular Weight
38281.435 Da
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:17139284]
  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:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:23