Identification
- Generic Name
- 4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME
- DrugBank Accession Number
- DB08335
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME (DB08335)
- Weight
- Average: 235.279
Monoisotopic: 235.120843415 - Chemical Formula
- C13H17NO3
- 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 / Oxime esters / Carboxylic acid salts / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid salt / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IRHAIEVALGHVLW-NTEUORMPSA-N
- InChI
- InChI=1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3/b14-9+
- IUPAC Name
- (E)-[(4-hydroxyphenyl)methylidene]amino 3,3-dimethylbutanoate
- SMILES
- CC(C)(C)CC(=O)O\N=C\C1=CC=C(O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 44602427
- PubChem Substance
- 99444806
- ChemSpider
- 24682516
- ChEMBL
- CHEMBL256315
- ZINC
- ZINC000034633620
- PDBe Ligand
- OX5
- PDB Entries
- 2ooz
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 0.0506 mg/mL ALOGPS logP 3.12 ALOGPS logP 3.27 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 9 Chemaxon pKa (Strongest Basic) 2.32 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.89 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 65.85 m3·mol-1 Chemaxon Polarizability 25.77 Å3 Chemaxon Number of Rings 1 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 + 0.9954 Blood Brain Barrier + 0.759 Caco-2 permeable + 0.5608 P-glycoprotein substrate Non-substrate 0.6094 P-glycoprotein inhibitor I Non-inhibitor 0.7355 P-glycoprotein inhibitor II Non-inhibitor 0.8591 Renal organic cation transporter Non-inhibitor 0.8924 CYP450 2C9 substrate Non-substrate 0.751 CYP450 2D6 substrate Non-substrate 0.833 CYP450 3A4 substrate Substrate 0.5535 CYP450 1A2 substrate Non-inhibitor 0.7604 CYP450 2C9 inhibitor Non-inhibitor 0.8231 CYP450 2D6 inhibitor Non-inhibitor 0.8604 CYP450 2C19 inhibitor Non-inhibitor 0.7769 CYP450 3A4 inhibitor Non-inhibitor 0.5812 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.905 Ames test Non AMES toxic 0.6552 Carcinogenicity Carcinogens 0.5267 Biodegradation Not ready biodegradable 0.9421 Rat acute toxicity 2.8014 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9665 hERG inhibition (predictor II) Non-inhibitor 0.947
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 21:30 / Updated at June 12, 2020 16:52