3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid

Identification

Name
3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid
Accession Number
DB06885
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: 261.1972
Monoisotopic: 261.061277806
Chemical Formula
C11H10F3NO3
InChI Key
NBNFAYOWJREHBN-VIZOYTHASA-N
InChI
InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+
IUPAC Name
3-{[(E)-{[2-(trifluoromethyl)phenyl]methylidene}amino]oxy}propanoic acid
SMILES
OC(=O)CCO\N=C\C1=C(C=CC=C1)C(F)(F)F

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
10400412
PubChem Substance
99443356
ChemSpider
8575850
HET
1BD
PDB Entries
3glz

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 Solubility0.0791 mg/mLALOGPS
logP2.57ALOGPS
logP2.56ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.87ChemAxon
pKa (Strongest Basic)2.07ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.89 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.7 m3·mol-1ChemAxon
Polarizability22.49 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9807
Caco-2 permeable+0.506
P-glycoprotein substrateNon-substrate0.7221
P-glycoprotein inhibitor INon-inhibitor0.6344
P-glycoprotein inhibitor IINon-inhibitor0.9572
Renal organic cation transporterNon-inhibitor0.7532
CYP450 2C9 substrateNon-substrate0.8519
CYP450 2D6 substrateNon-substrate0.8032
CYP450 3A4 substrateNon-substrate0.6191
CYP450 1A2 substrateNon-inhibitor0.5408
CYP450 2C9 inhibitorNon-inhibitor0.7615
CYP450 2D6 inhibitorNon-inhibitor0.8918
CYP450 2C19 inhibitorNon-inhibitor0.643
CYP450 3A4 inhibitorNon-inhibitor0.912
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9343
Ames testNon AMES toxic0.5679
CarcinogenicityNon-carcinogens0.7086
BiodegradationNot ready biodegradable0.8018
Rat acute toxicity2.7297 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9701
hERG inhibition (predictor II)Non-inhibitor0.8566
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 trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Trifluoromethylbenzenes
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organofluorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Alkyl fluorides
Substituents
Trifluoromethylbenzene / Carboxylic acid derivative / Carboxylic acid / Monocarboxylic acid or derivatives / Alkyl fluoride / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Organonitrogen compound / Organofluoride
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Carriers

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain.
Gene Name
TTR
Uniprot ID
P02766
Uniprot Name
Transthyretin
Molecular Weight
15886.88 Da
References
  1. 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:10592235]

Drug created on September 15, 2010 15:17 / Updated on December 01, 2017 15:43