2-(Trimethylammonium)Ethyl Thiol
Star0
Identification
- Generic Name
- 2-(Trimethylammonium)Ethyl Thiol
- DrugBank Accession Number
- DB01803
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 120.236
Monoisotopic: 120.084695143 - Chemical Formula
- C5H14NS
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNPQTN specific sortase B Not Available Staphylococcus aureus (strain MW2) - 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. View sample adverse effects data in our new Data Library!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 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
- Alkylthiols / Organopnictogen compounds / Organic salts / Hydrocarbon derivatives / Amines / Organic cations
- Substituents
- Aliphatic acyclic compound / Alkylthiol / Amine / Hydrocarbon derivative / Organic cation / Organic salt / Organopnictogen compound / Organosulfur compound / Tetraalkylammonium salt
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VFUGTBZQGUVGEX-UHFFFAOYSA-O
- InChI
- InChI=1S/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1
- IUPAC Name
- trimethyl(2-sulfanylethyl)azanium
- SMILES
- C[N+](C)(C)CCS
References
- General References
- Not Available
- External Links
- PubChem Compound
- 37851
- PubChem Substance
- 46508271
- ChemSpider
- 34708
- BindingDB
- 50055164
- ChEMBL
- CHEMBL136145
- ZINC
- ZINC000005299036
- PDBe Ligand
- ETM
- PDB Entries
- 1qwz / 1qxa / 2c58 / 2c5g / 2ha5 / 2ha7 / 2xz6 / 3tbe / 6uqw / 6uqx … show 5 more
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 0.0511 mg/mL ALOGPS logP -3.2 ALOGPS logP -3.6 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 9.7 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 48.38 m3·mol-1 Chemaxon Polarizability 14.66 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8913 Blood Brain Barrier + 0.9517 Caco-2 permeable + 0.7829 P-glycoprotein substrate Non-substrate 0.5561 P-glycoprotein inhibitor I Non-inhibitor 0.9686 P-glycoprotein inhibitor II Non-inhibitor 0.9281 Renal organic cation transporter Non-inhibitor 0.6673 CYP450 2C9 substrate Non-substrate 0.8051 CYP450 2D6 substrate Non-substrate 0.605 CYP450 3A4 substrate Non-substrate 0.5484 CYP450 1A2 substrate Non-inhibitor 0.9098 CYP450 2C9 inhibitor Non-inhibitor 0.9464 CYP450 2D6 inhibitor Non-inhibitor 0.9272 CYP450 2C19 inhibitor Non-inhibitor 0.9233 CYP450 3A4 inhibitor Non-inhibitor 0.9904 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9821 Ames test Non AMES toxic 0.9549 Carcinogenicity Carcinogens 0.6773 Biodegradation Not ready biodegradable 0.6523 Rat acute toxicity 2.4413 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8765 hERG inhibition (predictor II) Non-inhibitor 0.7102
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4r-9200000000-8672083966714d1419e6 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 126.414986 predictedDeepCCS 1.0 (2019) [M+H]+ 128.7923 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.68953 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsNPQTN specific sortase B
- Kind
- Protein
- Organism
- Staphylococcus aureus (strain MW2)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- srtB
- Uniprot ID
- A0A0H3JWX6
- Uniprot Name
- NPQTN specific sortase B
- Molecular Weight
- 29105.235 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52