M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene

Identification

Name
M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene
Accession Number
DB03359  (EXPT02285)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 250.2375
Monoisotopic: 250.105488344
Chemical Formula
C11H15F3NO2
InChI Key
KGVDBJQLTHWAJF-UHFFFAOYSA-N
InChI
InChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1
IUPAC Name
N,N,N-trimethyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)anilinium
SMILES
C[N+](C)(C)C1=CC=CC(=C1)C(O)(O)C(F)(F)F

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAcetylcholinesteraseNot 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
3991
PubChem Substance
46505991
ChemSpider
3853
ChEBI
44394
HET
NAF
PDB Entries
1amn / 2h9y

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 Solubility0.00872 mg/mLALOGPS
logP-0.62ALOGPS
logP-1.9ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)7.53ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.08 m3·mol-1ChemAxon
Polarizability22.47 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9184
Blood Brain Barrier+0.8277
Caco-2 permeable+0.58
P-glycoprotein substrateNon-substrate0.7822
P-glycoprotein inhibitor INon-inhibitor0.9746
P-glycoprotein inhibitor IINon-inhibitor0.9175
Renal organic cation transporterNon-inhibitor0.9052
CYP450 2C9 substrateNon-substrate0.767
CYP450 2D6 substrateNon-substrate0.7915
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.7165
CYP450 2C9 inhibitorNon-inhibitor0.7776
CYP450 2D6 inhibitorNon-inhibitor0.8868
CYP450 2C19 inhibitorNon-inhibitor0.7411
CYP450 3A4 inhibitorNon-inhibitor0.9017
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8688
Ames testNon AMES toxic0.7031
CarcinogenicityCarcinogens 0.5836
BiodegradationNot ready biodegradable0.9687
Rat acute toxicity2.6348 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9727
hERG inhibition (predictor II)Non-inhibitor0.6596
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 aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Aniline and substituted anilines
Direct Parent
Aniline and substituted anilines
Alternative Parents
Quaternary ammonium salts / Fluorohydrins / Organopnictogen compounds / Organofluorides / Organic salts / Hydrocarbon derivatives / Aromatic alcohols / Amines / Alkyl fluorides / Organic cations
Substituents
Aniline or substituted anilines / Quaternary ammonium salt / Fluorohydrin / Halohydrin / Alkyl fluoride / Alkyl halide / Hydrocarbon derivative / Organic salt / Aromatic alcohol / Organopnictogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
quaternary ammonium ion (CHEBI:44394)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Serine hydrolase activity
Specific Function
Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis.
Gene Name
ACHE
Uniprot ID
P22303
Uniprot Name
Acetylcholinesterase
Molecular Weight
67795.525 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]
  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:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:12