Tris(Hydroxyethyl)Aminomethane

Identification

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Name
Tris(Hydroxyethyl)Aminomethane
Accession Number
DB04237  (EXPT03004)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 163.2148
Monoisotopic: 163.120843415
Chemical Formula
C7H17NO3
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
448009
PubChem Substance
46506740
ChemSpider
394944
HET
TAM
PDB Entries
1q4n / 1s9a / 1tal / 2c4k / 2dm6 / 2iwv / 2jjr / 2qcs / 2qcu / 2r4j
show 100 more

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Primary amine / Primary alcohol / Organooxygen compound / Primary aliphatic amine / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]
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. [PubMed:17139284]
  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. [PubMed:17016423]
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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on February 06, 2020 11:56