Tris-Hydroxymethyl-Methyl-Ammonium
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Identification
- Generic Name
- Tris-Hydroxymethyl-Methyl-Ammonium
- DrugBank Accession Number
- DB03570
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 122.143
Monoisotopic: 122.081718255 - Chemical Formula
- C4H12NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAzurin Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) URegulatory protein TenI Not Available Bacillus subtilis (strain 168) UPantothenate synthetase Not Available Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) - 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
- Hemiaminals / Organopnictogen compounds / Organooxygen compounds / Organic salts / Hydrocarbon derivatives / Organic cations
- Substituents
- Aliphatic acyclic compound / Alkanolamine / Hemiaminal / Hydrocarbon derivative / Organic cation / Organic oxygen compound / Organic salt / Organooxygen compound / Organopnictogen compound / Tetraalkylammonium salt
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 89W2RM9EWB
- CAS number
- Not Available
- InChI Key
- DRDCQJADRSJFFD-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1
- IUPAC Name
- tris(hydroxymethyl)(methyl)azanium
- SMILES
- C[N+](CO)(CO)CO
References
- General References
- Not Available
- External Links
- PDB Entries
- 1jvl / 1oi0 / 1v8f / 1yad / 2ai1 / 2ai2 / 2ai3 / 2eve / 2idf / 2rfm … show 41 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 29.7 mg/mL ALOGPS logP -0.1 ALOGPS logP -5.7 Chemaxon logS -0.73 ALOGPS pKa (Strongest Acidic) 11.84 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 60.69 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 39.21 m3·mol-1 Chemaxon Polarizability 12.41 Å3 Chemaxon Number of Rings 0 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 - 0.9806 Blood Brain Barrier + 0.8693 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.7153 P-glycoprotein inhibitor I Non-inhibitor 0.9877 P-glycoprotein inhibitor II Non-inhibitor 0.839 Renal organic cation transporter Non-inhibitor 0.8863 CYP450 2C9 substrate Non-substrate 0.8547 CYP450 2D6 substrate Non-substrate 0.8222 CYP450 3A4 substrate Non-substrate 0.6832 CYP450 1A2 substrate Non-inhibitor 0.8804 CYP450 2C9 inhibitor Non-inhibitor 0.8501 CYP450 2D6 inhibitor Non-inhibitor 0.916 CYP450 2C19 inhibitor Non-inhibitor 0.8739 CYP450 3A4 inhibitor Non-inhibitor 0.9772 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9734 Ames test Non AMES toxic 0.7843 Carcinogenicity Non-carcinogens 0.5555 Biodegradation Ready biodegradable 0.648 Rat acute toxicity 2.0899 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9621 hERG inhibition (predictor II) Non-inhibitor 0.9107
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-007o-9500000000-2a21a99037b588fbdea6 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]- 117.80638 predictedDeepCCS 1.0 (2019) [M+H]+ 120.05104 predictedDeepCCS 1.0 (2019) [M+Na]+ 128.69963 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAzurin
- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Transfers electrons from cytochrome c551 to cytochrome oxidase.
- Gene Name
- azu
- Uniprot ID
- P00282
- Uniprot Name
- Azurin
- Molecular Weight
- 16008.315 Da
References
2. DetailsRegulatory protein TenI
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Thiamine-phosphate diphosphorylase activity
- Specific Function
- Catalyzes the irreversible aromatization of 2-((2R,5Z)-2-carboxy-4-methylthiazol-5(2H)-ylidene)ethyl phosphate (cThz*-P) to 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate (cThz-P), a step in the...
- Gene Name
- tenI
- Uniprot ID
- P25053
- Uniprot Name
- Thiazole tautomerase
- Molecular Weight
- 22928.24 Da
References
3. DetailsPantothenate synthetase
- Kind
- Protein
- Organism
- Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
- Pharmacological action
- Unknown
- General Function
- Pantoate-beta-alanine ligase activity
- Specific Function
- Catalyzes the condensation of pantoate with beta-alanine in an ATP-dependent reaction via a pantoyl-adenylate intermediate.
- Gene Name
- panC
- Uniprot ID
- Q5SHF5
- Uniprot Name
- Pantothenate synthetase
- Molecular Weight
- 30695.125 Da
References
- 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