Identification
- Generic Name
- Trifluoroalanine
- DrugBank Accession Number
- DB03794
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Trifluoroalanine (DB03794)
- Weight
- Average: 143.0646
Monoisotopic: 143.019412992 - Chemical Formula
- C3H4F3NO2
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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.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 d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- D-alpha-amino acids
- Alternative Parents
- Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organofluorides / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds / Alkyl fluorides
- Substituents
- Aliphatic acyclic compound / Alkyl fluoride / Alkyl halide / Amine / Amino acid / Carbonyl group / Carboxylic acid / D-alpha-amino acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- NT6AV26MM7
- CAS number
- Not Available
- InChI Key
- HMJQKIDUCWWIBW-SFOWXEAESA-N
- InChI
- InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/t1-/m0/s1
- IUPAC Name
- (2S)-2-amino-3,3,3-trifluoropropanoic acid
- SMILES
- [H][C@](N)(C(O)=O)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 87123
- PubChem Substance
- 46504500
- ChemSpider
- 78589
- ZINC
- ZINC000002047325
- PDBe Ligand
- FLA
- PDB Entries
- 1c0l
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 17.6 mg/mL ALOGPS logP -1 ALOGPS logP -1.7 Chemaxon logS -0.91 ALOGPS pKa (Strongest Acidic) 1.02 Chemaxon pKa (Strongest Basic) 4.73 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 21.2 m3·mol-1 Chemaxon Polarizability 8.77 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 + 0.9758 Blood Brain Barrier + 0.8851 Caco-2 permeable - 0.7149 P-glycoprotein substrate Non-substrate 0.8741 P-glycoprotein inhibitor I Non-inhibitor 0.9829 P-glycoprotein inhibitor II Non-inhibitor 0.9825 Renal organic cation transporter Non-inhibitor 0.9678 CYP450 2C9 substrate Non-substrate 0.878 CYP450 2D6 substrate Non-substrate 0.8656 CYP450 3A4 substrate Non-substrate 0.7987 CYP450 1A2 substrate Non-inhibitor 0.8528 CYP450 2C9 inhibitor Non-inhibitor 0.9081 CYP450 2D6 inhibitor Non-inhibitor 0.8716 CYP450 2C19 inhibitor Non-inhibitor 0.9246 CYP450 3A4 inhibitor Non-inhibitor 0.8753 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9929 Ames test Non AMES toxic 0.9097 Carcinogenicity Non-carcinogens 0.5989 Biodegradation Not ready biodegradable 0.9365 Rat acute toxicity 2.1353 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9958 hERG inhibition (predictor II) Non-inhibitor 0.947
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52