Tris-Hydroxymethyl-Methyl-Ammonium

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
TargetActionsOrganism
UAzurinNot AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
URegulatory protein TenINot AvailableBacillus subtilis (strain 168)
UPantothenate synthetaseNot AvailableThermus 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
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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
PubChem Compound
4468930
PubChem Substance
46508278
ChemSpider
3667360
PDBe Ligand
144
PDB Entries
1jvl / 1oi0 / 1v8f / 1yad / 2ai1 / 2ai2 / 2ai3 / 2eve / 2idf / 2rfm
show 41 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility29.7 mg/mLALOGPS
logP-0.1ALOGPS
logP-5.7Chemaxon
logS-0.73ALOGPS
pKa (Strongest Acidic)11.84Chemaxon
pKa (Strongest Basic)-4Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area60.69 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity39.21 m3·mol-1Chemaxon
Polarizability12.41 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9806
Blood Brain Barrier+0.8693
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.7153
P-glycoprotein inhibitor INon-inhibitor0.9877
P-glycoprotein inhibitor IINon-inhibitor0.839
Renal organic cation transporterNon-inhibitor0.8863
CYP450 2C9 substrateNon-substrate0.8547
CYP450 2D6 substrateNon-substrate0.8222
CYP450 3A4 substrateNon-substrate0.6832
CYP450 1A2 substrateNon-inhibitor0.8804
CYP450 2C9 inhibitorNon-inhibitor0.8501
CYP450 2D6 inhibitorNon-inhibitor0.916
CYP450 2C19 inhibitorNon-inhibitor0.8739
CYP450 3A4 inhibitorNon-inhibitor0.9772
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9734
Ames testNon AMES toxic0.7843
CarcinogenicityNon-carcinogens0.5555
BiodegradationReady biodegradable0.648
Rat acute toxicity2.0899 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9621
hERG inhibition (predictor II)Non-inhibitor0.9107
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-MSsplash10-007o-9500000000-2a21a99037b588fbdea6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-117.80638
predicted
DeepCCS 1.0 (2019)
[M+H]+120.05104
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.69963
predicted
DeepCCS 1.0 (2019)

Targets

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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
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
  1. 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