NAV

Trifluoroalanine

Identification

Generic Name
Trifluoroalanine
DrugBank Accession Number
DB03794
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 143.0646
Monoisotopic: 143.019412992
Chemical Formula
C3H4F3NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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
PubChem Compound
87123
PubChem Substance
46504500
ChemSpider
78589
ZINC
ZINC000002047325
PDBe Ligand
FLA
PDB Entries
1c0l

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 Solubility17.6 mg/mLALOGPS
logP-1ALOGPS
logP-1.7Chemaxon
logS-0.91ALOGPS
pKa (Strongest Acidic)1.02Chemaxon
pKa (Strongest Basic)4.73Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity21.2 m3·mol-1Chemaxon
Polarizability8.77 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9758
Blood Brain Barrier+0.8851
Caco-2 permeable-0.7149
P-glycoprotein substrateNon-substrate0.8741
P-glycoprotein inhibitor INon-inhibitor0.9829
P-glycoprotein inhibitor IINon-inhibitor0.9825
Renal organic cation transporterNon-inhibitor0.9678
CYP450 2C9 substrateNon-substrate0.878
CYP450 2D6 substrateNon-substrate0.8656
CYP450 3A4 substrateNon-substrate0.7987
CYP450 1A2 substrateNon-inhibitor0.8528
CYP450 2C9 inhibitorNon-inhibitor0.9081
CYP450 2D6 inhibitorNon-inhibitor0.8716
CYP450 2C19 inhibitorNon-inhibitor0.9246
CYP450 3A4 inhibitorNon-inhibitor0.8753
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9929
Ames testNon AMES toxic0.9097
CarcinogenicityNon-carcinogens0.5989
BiodegradationNot ready biodegradable0.9365
Rat acute toxicity2.1353 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9958
hERG inhibition (predictor II)Non-inhibitor0.947
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-MSsplash10-0007-9200000000-479ef2bc7ee214674642
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-54dfc49229f757bbac2c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-07bb0cf0c91169403887
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0900000000-da142548ab9d195679ce
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-a0fe86811065e2bb0cb1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-9000000000-76c6cffc128039f8c841
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-9000000000-c0057845161c6940e49d
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]-128.36955
predicted
DeepCCS 1.0 (2019)
[M+H]+130.55437
predicted
DeepCCS 1.0 (2019)
[M+Na]+137.38695
predicted
DeepCCS 1.0 (2019)

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