Tris(Hydroxyethyl)Aminomethane
Star0
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 ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlpha-amylase 1 Not Available Humans UChlorocatechol 1,2-dioxygenase Not Available Rhodococcus opacus UAlpha-lytic protease Not Available Lysobacter 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 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 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
- External Links
- PDB Entries
- 1q4n / 1s9a / 1tal / 2c4k / 2dm6 / 2iwv / 2jjr / 2qcs / 2qcu / 2r4j … show 116 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 291.0 mg/mL ALOGPS logP -1.6 ALOGPS logP -2.5 Chemaxon logS 0.25 ALOGPS pKa (Strongest Acidic) 15.44 Chemaxon pKa (Strongest Basic) 9.63 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 86.71 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 42.95 m3·mol-1 Chemaxon Polarizability 17.91 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 + 0.8629 Blood Brain Barrier + 0.588 Caco-2 permeable - 0.6018 P-glycoprotein substrate Non-substrate 0.672 P-glycoprotein inhibitor I Non-inhibitor 0.9352 P-glycoprotein inhibitor II Non-inhibitor 0.9366 Renal organic cation transporter Non-inhibitor 0.825 CYP450 2C9 substrate Non-substrate 0.8595 CYP450 2D6 substrate Non-substrate 0.7789 CYP450 3A4 substrate Non-substrate 0.7742 CYP450 1A2 substrate Non-inhibitor 0.8561 CYP450 2C9 inhibitor Non-inhibitor 0.9127 CYP450 2D6 inhibitor Non-inhibitor 0.9325 CYP450 2C19 inhibitor Non-inhibitor 0.9351 CYP450 3A4 inhibitor Non-inhibitor 0.9712 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9644 Ames test Non AMES toxic 0.8766 Carcinogenicity Non-carcinogens 0.8267 Biodegradation Not ready biodegradable 0.8456 Rat acute toxicity 1.3104 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9381 hERG inhibition (predictor II) Non-inhibitor 0.8895
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01bi-7900000000-5f7249233aa83c208f0b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-ef103a262d79694c0586 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-0900000000-bc72fc6e467def19584b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uk9-6900000000-112e2777209c1934c75c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01tc-1900000000-8511b0b919aeda363948 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxr-2900000000-efd2288e2eb16a873025 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-4df571d0732e51c2b63b 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]- 137.6099803 predictedDarkChem Lite v0.1.0 [M-H]- 130.82347 predictedDeepCCS 1.0 (2019) [M+H]+ 136.4884803 predictedDarkChem Lite v0.1.0 [M+H]+ 134.06926 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.6679803 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.03615 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsAlpha-amylase 1
- 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
2. DetailsChlorocatechol 1,2-dioxygenase
- 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
3. DetailsAlpha-lytic protease
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52