Identification
- Generic Name
- M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene
- DrugBank Accession Number
- DB03359
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene (DB03359)
- Weight
- Average: 250.2375
Monoisotopic: 250.105488344 - Chemical Formula
- C11H15F3NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UAcetylcholinesterase Not Available Humans - 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- Alkyl fluoride / Alkyl halide / Amine / Aniline or substituted anilines / Aromatic alcohol / Aromatic homomonocyclic compound / Fluorohydrin / Halohydrin / Hydrocarbon derivative / Organic cation
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- quaternary ammonium ion (CHEBI:44394)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
Clinical Trials
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
Property Value Source Water Solubility 0.00872 mg/mL ALOGPS logP -0.62 ALOGPS logP -1.9 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 7.53 Chemaxon pKa (Strongest Basic) -5.9 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 69.08 m3·mol-1 Chemaxon Polarizability 22.47 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9184 Blood Brain Barrier + 0.8277 Caco-2 permeable + 0.58 P-glycoprotein substrate Non-substrate 0.7822 P-glycoprotein inhibitor I Non-inhibitor 0.9746 P-glycoprotein inhibitor II Non-inhibitor 0.9175 Renal organic cation transporter Non-inhibitor 0.9052 CYP450 2C9 substrate Non-substrate 0.767 CYP450 2D6 substrate Non-substrate 0.7915 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.7165 CYP450 2C9 inhibitor Non-inhibitor 0.7776 CYP450 2D6 inhibitor Non-inhibitor 0.8868 CYP450 2C19 inhibitor Non-inhibitor 0.7411 CYP450 3A4 inhibitor Non-inhibitor 0.9017 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8688 Ames test Non AMES toxic 0.7031 Carcinogenicity Carcinogens 0.5836 Biodegradation Not ready biodegradable 0.9687 Rat acute toxicity 2.6348 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9727 hERG inhibition (predictor II) Non-inhibitor 0.6596
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52