Identification
- Generic Name
- 4-Methylimidazole
- DrugBank Accession Number
- DB03385
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Methylimidazole (DB03385)
- Weight
- Average: 82.1038
Monoisotopic: 82.053098202 - Chemical Formula
- C4H6N2
- Synonyms
- 4-MEI
- 4(5)-methylimidazole
- External IDs
- NSC-40744
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 UCarbonic anhydrase 2 Not Available Humans UMyoglobin Not Available Humans UCarbonic anhydrase 5A, mitochondrial 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 imidazoles. These are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Imidazoles
- Direct Parent
- Imidazoles
- Alternative Parents
- Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- imidazoles (CHEBI:40035)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Q64GF9FV4I
- CAS number
- 822-36-6
- InChI Key
- XLSZMDLNRCVEIJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
- IUPAC Name
- 4-methyl-1H-imidazole
- SMILES
- CC1=CNC=N1
References
- Synthesis Reference
Walter Mesch, "Preparation of 4-methylimidazole." U.S. Patent US4803281, issued March, 1983.
US4803281- General References
- Not Available
- External Links
- KEGG Compound
- C19262
- PubChem Compound
- 13195
- PubChem Substance
- 46508375
- ChemSpider
- 12640
- ChEBI
- 40035
- ChEMBL
- CHEMBL1230309
- ZINC
- ZINC000008283845
- PDBe Ligand
- 4MZ
- Wikipedia
- 4-Methylimidazole
- PDB Entries
- 1dtm / 1g0e / 1keq / 1moo / 2fnn / 4hey / 6d2o / 6tx5
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 585.0 mg/mL ALOGPS logP 0.39 ALOGPS logP -0.014 Chemaxon logS 0.85 ALOGPS pKa (Strongest Acidic) 14.78 Chemaxon pKa (Strongest Basic) 6.83 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 28.68 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 23.6 m3·mol-1 Chemaxon Polarizability 8.71 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9925 Blood Brain Barrier + 0.9835 Caco-2 permeable - 0.6311 P-glycoprotein substrate Non-substrate 0.7136 P-glycoprotein inhibitor I Non-inhibitor 0.958 P-glycoprotein inhibitor II Non-inhibitor 0.983 Renal organic cation transporter Non-inhibitor 0.8254 CYP450 2C9 substrate Non-substrate 0.814 CYP450 2D6 substrate Non-substrate 0.9152 CYP450 3A4 substrate Non-substrate 0.8323 CYP450 1A2 substrate Non-inhibitor 0.8403 CYP450 2C9 inhibitor Non-inhibitor 0.8965 CYP450 2D6 inhibitor Non-inhibitor 0.9181 CYP450 2C19 inhibitor Non-inhibitor 0.843 CYP450 3A4 inhibitor Non-inhibitor 0.921 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7857 Ames test Non AMES toxic 0.9132 Carcinogenicity Non-carcinogens 0.918 Biodegradation Not ready biodegradable 0.772 Rat acute toxicity 2.0706 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9564 hERG inhibition (predictor II) Non-inhibitor 0.9649
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
- Gene Name
- CA2
- Uniprot ID
- P00918
- Uniprot Name
- Carbonic anhydrase 2
- Molecular Weight
- 29245.895 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxygen transporter activity
- Specific Function
- Serves as a reserve supply of oxygen and facilitates the movement of oxygen within muscles.
- Gene Name
- MB
- Uniprot ID
- P02144
- Uniprot Name
- Myoglobin
- Molecular Weight
- 17183.725 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Reversible hydration of carbon dioxide. Low activity.
- Gene Name
- CA5A
- Uniprot ID
- P35218
- Uniprot Name
- Carbonic anhydrase 5A, mitochondrial
- Molecular Weight
- 34750.21 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52