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Identification
NameTris(Hydroxymethyl)Aminomethane
Accession NumberDB03754  (EXPT03072)
Typesmall molecule
Groupsexperimental
Description

An organic amine proton acceptor. It is used in the synthesis of surface-active agents and pharmaceuticals; as an emulsifying agent for cosmetic creams and lotions, mineral oil and paraffin wax emulsions, as a biological buffer, and used as an alkalizer. (From Merck, 11th ed; Martindale, The Extra Pharmacopoeia, 30th ed, p1424)

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
Categories
CAS numberNot Available
WeightAverage: 122.143
Monoisotopic: 122.081718255
Chemical FormulaC4H12NO3
InChI KeyLENZDBCJOHFCAS-UHFFFAOYSA-O
InChI
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1
IUPAC Name
1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium
SMILES
[NH3+]C(CO)(CO)CO
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassAlcohols and Polyols
SubclassPolyols
Direct parentPolyols
Alternative parentsPrimary Alcohols; Polyamines
Substituentspolyamine; primary alcohol; amine; organonitrogen compound
Classification descriptionThis compound belongs to the polyols. These are organic compounds containing more than one hydroxyl groups.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.52
Blood Brain Barrier - 0.6989
Caco-2 permeable - 0.6613
P-glycoprotein substrate Non-substrate 0.6664
P-glycoprotein inhibitor I Non-inhibitor 0.9749
P-glycoprotein inhibitor II Non-inhibitor 0.9671
Renal organic cation transporter Non-inhibitor 0.9239
CYP450 2C9 substrate Non-substrate 0.8432
CYP450 2D6 substrate Non-substrate 0.8337
CYP450 3A4 substrate Non-substrate 0.8096
CYP450 1A2 substrate Non-inhibitor 0.8179
CYP450 2C9 substrate Non-inhibitor 0.9095
CYP450 2D6 substrate Non-inhibitor 0.9027
CYP450 2C19 substrate Non-inhibitor 0.895
CYP450 3A4 substrate Non-inhibitor 0.9568
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9686
Ames test Non AMES toxic 0.9257
Carcinogenicity Non-carcinogens 0.7844
Biodegradation Ready biodegradable 0.582
Rat acute toxicity 1.5129 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9739
hERG inhibition (predictor II) Non-inhibitor 0.9664
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.70e+02 g/lALOGPS
logP-2.5ALOGPS
logP-2.7ChemAxon
logS0.37ALOGPS
pKa (strongest acidic)14.16ChemAxon
pKa (strongest basic)8.95ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count4ChemAxon
polar surface area88.33ChemAxon
rotatable bond count3ChemAxon
refractivity39.65ChemAxon
polarizability12.37ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Jean Bourguignon, Marcel-Xavier Sion, Michel Moreau, “Preparation of tris(hydroxymethyl)aminomethane.” U.S. Patent US4233245, issued August, 1959.

US4233245
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound3777159
PubChem Substance46506027
ChEBI9754
ChEMBL
HETTMN
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Autolysin

Kind: protein

Organism: Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)

Pharmacological action: unknown

Components

Name UniProt ID Details
Autolysin P06653 Details

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
  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

2. Cytochrome c4

Kind: protein

Organism: Pseudomonas stutzeri

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome c4 Q52369 Details

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
  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

3. Soluble calcium-activated nucleotidase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Soluble calcium-activated nucleotidase 1 Q8WVQ1 Details

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
  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

4. Lipoprotein NlpI

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Lipoprotein NlpI P0AFB1 Details

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
  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

5. DNA protection during starvation protein

Kind: protein

Organism: Agrobacterium tumefaciens (strain C58 / ATCC 33970)

Pharmacological action: unknown

Components

Name UniProt ID Details
DNA protection during starvation protein Q8UCK6 Details

6. Putative glucose-6-phosphate 1-epimerase

Kind: protein

Organism: Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)

Pharmacological action: unknown

Components

Name UniProt ID Details
Putative glucose-6-phosphate 1-epimerase P44160 Details

7. Endonuclease 8-like 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Endonuclease 8-like 1 Q96FI4 Details

8. Cholera enterotoxin subunit B

Kind: protein

Organism: Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)

Pharmacological action: unknown

Components

Name UniProt ID Details
Cholera enterotoxin subunit B P01556 Details

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
  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

9. S-adenosylmethionine decarboxylase proenzyme

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
S-adenosylmethionine decarboxylase proenzyme P17707 Details

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
  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

10. Biotin synthase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Biotin synthase P12996 Details

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
  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

11. Vascular endothelial growth factor A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Vascular endothelial growth factor A P15692 Details

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
  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
  3. 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. Pubmed

12. 6-phosphogluconolactonase

Kind: protein

Organism: Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)

Pharmacological action: unknown

Components

Name UniProt ID Details
6-phosphogluconolactonase Q9X0N8 Details

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
  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

13. Decorin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Decorin P07585 Details

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
  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
  3. 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. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22