Identification
- Generic Name
- 3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER
- DrugBank Accession Number
- DB07888
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER (DB07888)
- Weight
- Average: 235.2359
Monoisotopic: 235.084457909 - Chemical Formula
- C12H13NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMacrophage migration inhibitory factor Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenols
- Sub Class
- 1-hydroxy-2-unsubstituted benzenoids
- Direct Parent
- 1-hydroxy-2-unsubstituted benzenoids
- Alternative Parents
- Benzene and substituted derivatives / Methyl esters / Isoxazolines / Oxacyclic compounds / Monocarboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Hydrocarbon derivative / Isoxazoline / Methyl ester / Monocarboxylic acid or derivatives show 9 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AIXMJTYHQHQJLU-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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323362
- PubChem Substance
- 99444359
- BindingDB
- 50186434
- ChEMBL
- CHEMBL211769
- ZINC
- ZINC000100036051
- PDBe Ligand
- HDI
- PDB Entries
- 1ljt
Clinical Trials
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
Property Value Source Water Solubility 0.389 mg/mL ALOGPS logP 1.22 ALOGPS logP 1.47 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 8.96 Chemaxon pKa (Strongest Basic) 2.89 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 68.12 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 60.11 m3·mol-1 Chemaxon Polarizability 24.04 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.6917 CYP450 2D6 inhibitor Non-inhibitor 0.9184 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- Pro-inflammatory cytokine. Involved in the innate immune response to bacterial pathogens. The expression of MIF at sites of inflammation suggests a role as mediator in regulating the function of ma...
- Gene Name
- MIF
- Uniprot ID
- P14174
- Uniprot Name
- Macrophage migration inhibitory factor
- Molecular Weight
- 12476.19 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52