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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassNot Available
Direct parentBenzene and Substituted Derivatives
Alternative parentsAldimines; Oxime Ethers; Enolates; Polyamines; Carboxylic Acids; Alkyl Fluorides; Organofluorides
Substituentsaldimine; oxime ether; polyamine; enolate; carboxylic acid derivative; carboxylic acid; organohalogen; imine; organofluoride; alkyl halide; alkyl fluoride; organonitrogen compound
Classification descriptionThis compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9807
Caco-2 permeable + 0.506
P-glycoprotein substrate Non-substrate 0.7221
P-glycoprotein inhibitor I Non-inhibitor 0.6344
P-glycoprotein inhibitor II Non-inhibitor 0.9572
Renal organic cation transporter Non-inhibitor 0.7532
CYP450 2C9 substrate Non-substrate 0.8519
CYP450 2D6 substrate Non-substrate 0.8032
CYP450 3A4 substrate Non-substrate 0.6191
CYP450 1A2 substrate Non-inhibitor 0.5408
CYP450 2C9 substrate Non-inhibitor 0.7615
CYP450 2D6 substrate Non-inhibitor 0.8918
CYP450 2C19 substrate Non-inhibitor 0.643
CYP450 3A4 substrate Non-inhibitor 0.912
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9343
Ames test Non AMES toxic 0.5679
Carcinogenicity Non-carcinogens 0.7086
Biodegradation Not ready biodegradable 0.8018
Rat acute toxicity 2.7297 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9701
hERG inhibition (predictor II) Non-inhibitor 0.8566
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility7.91e-02 g/lALOGPS
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 area58.89ChemAxon
rotatable bond count6ChemAxon
refractivity57.7ChemAxon
polarizability22.49ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound10400412
PubChem Substance99443356
ChemSpider8575850
HET1BD
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