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Identification
Name3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid
Accession NumberDB06885
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 261.1972
Monoisotopic: 261.061277806
Chemical FormulaC11H10F3NO3
InChI KeyNBNFAYOWJREHBN-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Oxime ether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
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 substrateNon-inhibitor0.7615
CYP450 2D6 substrateNon-inhibitor0.8918
CYP450 2C19 substrateNon-inhibitor0.643
CYP450 3A4 substrateNon-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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Carriers

1. Transthyretin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Transthyretin P02766 Details

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

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Drug created on September 15, 2010 15:17 / Updated on September 16, 2013 18:04