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Identification
Name3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER
Accession NumberDB07888
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 235.2359
Monoisotopic: 235.084457909
Chemical FormulaC12H13NO4
InChI KeyAIXMJTYHQHQJLU-SNVBAGLBSA-N
InChI
InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1
IUPAC Name
methyl 2-[(5R)-3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILES
[H][C@]1(CC(=O)OC)CC(=NO1)C1=CC=C(O)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenols and Derivatives
Direct parentPhenols and Derivatives
Alternative parentsIsoxazolines; Oxime Ethers; Carboxylic Acid Esters; Ethers; Enols; Enolates; Polyamines
Substituentsisoxazoline; carboxylic acid ester; oxime ether; carboxylic acid derivative; polyamine; ether; enol; enolate; organonitrogen compound
Classification descriptionThis compound belongs to the phenols and derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group.
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 + 0.9955
Blood Brain Barrier + 0.9121
Caco-2 permeable - 0.52
P-glycoprotein substrate Non-substrate 0.6496
P-glycoprotein inhibitor I Non-inhibitor 0.8893
P-glycoprotein inhibitor II Non-inhibitor 0.9553
Renal organic cation transporter Non-inhibitor 0.7065
CYP450 2C9 substrate Non-substrate 0.7647
CYP450 2D6 substrate Non-substrate 0.8051
CYP450 3A4 substrate Non-substrate 0.5301
CYP450 1A2 substrate Non-inhibitor 0.5348
CYP450 2C9 substrate Non-inhibitor 0.6917
CYP450 2D6 substrate Non-inhibitor 0.9184
CYP450 2C19 substrate Non-inhibitor 0.5
CYP450 3A4 substrate Non-inhibitor 0.6891
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6371
Ames test Non AMES toxic 0.693
Carcinogenicity Non-carcinogens 0.8197
Biodegradation Not ready biodegradable 0.7859
Rat acute toxicity 2.3955 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9498
hERG inhibition (predictor II) Non-inhibitor 0.9794
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.89e-01 g/lALOGPS
logP1.22ALOGPS
logP1.47ChemAxon
logS-2.8ALOGPS
pKa (strongest acidic)8.96ChemAxon
pKa (strongest basic)3.89ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count1ChemAxon
polar surface area68.12ChemAxon
rotatable bond count4ChemAxon
refractivity60.11ChemAxon
polarizability24.04ChemAxon
number of rings2ChemAxon
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 Compound6323362
PubChem Substance99444359
HETHDI
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Macrophage migration inhibitory factor

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Macrophage migration inhibitory factor P14174 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 15:26 / Updated on September 16, 2013 18:07