Tris(Hydroxyethyl)Aminomethane

Identification

Generic Name
Tris(Hydroxyethyl)Aminomethane
DrugBank Accession Number
DB04237
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 163.2148
Monoisotopic: 163.120843415
Chemical Formula
C7H17NO3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAlpha-amylase 1Not AvailableHumans
UChlorocatechol 1,2-dioxygenaseNot AvailableRhodococcus opacus
UAlpha-lytic proteaseNot AvailableLysobacter enzymogenes
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
1,3-aminoalcohols
Alternative Parents
Primary alcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
1,3-aminoalcohol / Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Primary alcohol / Primary aliphatic amine / Primary amine
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GKODZWOPPOTFGA-UHFFFAOYSA-N
InChI
InChI=1S/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2
IUPAC Name
3-amino-3-(2-hydroxyethyl)pentane-1,5-diol
SMILES
NC(CCO)(CCO)CCO

References

General References
Not Available
PubChem Compound
448009
PubChem Substance
46506740
ChemSpider
394944
PDBe Ligand
TAM
PDB Entries
1q4n / 1s9a / 1tal / 2c4k / 2dm6 / 2iwv / 2jjr / 2qcs / 2qcu / 2r4j
show 116 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 Solubility291.0 mg/mLALOGPS
logP-1.6ALOGPS
logP-2.5Chemaxon
logS0.25ALOGPS
pKa (Strongest Acidic)15.44Chemaxon
pKa (Strongest Basic)9.63Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area86.71 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity42.95 m3·mol-1Chemaxon
Polarizability17.91 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8629
Blood Brain Barrier+0.588
Caco-2 permeable-0.6018
P-glycoprotein substrateNon-substrate0.672
P-glycoprotein inhibitor INon-inhibitor0.9352
P-glycoprotein inhibitor IINon-inhibitor0.9366
Renal organic cation transporterNon-inhibitor0.825
CYP450 2C9 substrateNon-substrate0.8595
CYP450 2D6 substrateNon-substrate0.7789
CYP450 3A4 substrateNon-substrate0.7742
CYP450 1A2 substrateNon-inhibitor0.8561
CYP450 2C9 inhibitorNon-inhibitor0.9127
CYP450 2D6 inhibitorNon-inhibitor0.9325
CYP450 2C19 inhibitorNon-inhibitor0.9351
CYP450 3A4 inhibitorNon-inhibitor0.9712
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9644
Ames testNon AMES toxic0.8766
CarcinogenicityNon-carcinogens0.8267
BiodegradationNot ready biodegradable0.8456
Rat acute toxicity1.3104 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9381
hERG inhibition (predictor II)Non-inhibitor0.8895
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-MSsplash10-01bi-7900000000-5f7249233aa83c208f0b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-ef103a262d79694c0586
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-0900000000-bc72fc6e467def19584b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-6900000000-112e2777209c1934c75c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01tc-1900000000-8511b0b919aeda363948
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxr-2900000000-efd2288e2eb16a873025
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-4df571d0732e51c2b63b
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]-137.6099803
predicted
DarkChem Lite v0.1.0
[M-H]-130.82347
predicted
DeepCCS 1.0 (2019)
[M+H]+136.4884803
predicted
DarkChem Lite v0.1.0
[M+H]+134.06926
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.6679803
predicted
DarkChem Lite v0.1.0
[M+Na]+143.03615
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Not Available
Gene Name
AMY1A
Uniprot ID
P04745
Uniprot Name
Alpha-amylase 1
Molecular Weight
57767.49 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
Rhodococcus opacus
Pharmacological action
Unknown
General Function
Ferric iron binding
Specific Function
Not Available
Gene Name
clcA
Uniprot ID
O67987
Uniprot Name
Chlorocatechol 1,2-dioxygenase
Molecular Weight
28952.3 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
Lysobacter enzymogenes
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Not Available
Gene Name
alpha-LP
Uniprot ID
P00778
Uniprot Name
Alpha-lytic protease
Molecular Weight
41076.9 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52