5,6-Dimethylbenzimidazole
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Identification
- Generic Name
- 5,6-Dimethylbenzimidazole
- DrugBank Accession Number
- DB02591
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 146.1891
Monoisotopic: 146.08439833 - Chemical Formula
- C9H10N2
- Synonyms
- Not Available
- External IDs
- NSC-68316
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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. View sample adverse effects data in our new Data Library!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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzimidazoles
- Sub Class
- Not Available
- Direct Parent
- Benzimidazoles
- Alternative Parents
- Benzenoids / Imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Organic nitrogen compound / Organonitrogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- dimethylbenzimidazole (CHEBI:15890) / a small molecule (DIMETHYLBENZIMIDAZOLE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 553XI1DS20
- CAS number
- 582-60-5
- InChI Key
- LJUQGASMPRMWIW-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
- IUPAC Name
- 5,6-dimethyl-1H-1,3-benzodiazole
- SMILES
- CC1=CC2=C(C=C1C)N=CN2
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0003701
- KEGG Compound
- C03114
- PubChem Compound
- 675
- PubChem Substance
- 46505064
- ChemSpider
- 655
- BindingDB
- 50208872
- ChEBI
- 15890
- ChEMBL
- CHEMBL351132
- ZINC
- ZINC000000388593
- PDBe Ligand
- DMD
- PDB Entries
- 1d0s / 4d6s / 4hdr / 4kqg / 5ph3 / 7cjg
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 205.5 °C PhysProp logP 2.35 HANSCH,C ET AL. (1995) - Predicted Properties
Property Value Source Water Solubility 2.08 mg/mL ALOGPS logP 1.88 ALOGPS logP 2.29 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 12.73 Chemaxon pKa (Strongest Basic) 6.43 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 45.05 m3·mol-1 Chemaxon Polarizability 16.47 Å3 Chemaxon Number of Rings 2 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 + 0.9973 Blood Brain Barrier + 0.967 Caco-2 permeable - 0.6203 P-glycoprotein substrate Non-substrate 0.6461 P-glycoprotein inhibitor I Non-inhibitor 0.8719 P-glycoprotein inhibitor II Non-inhibitor 0.9633 Renal organic cation transporter Non-inhibitor 0.8163 CYP450 2C9 substrate Non-substrate 0.8286 CYP450 2D6 substrate Non-substrate 0.9095 CYP450 3A4 substrate Non-substrate 0.7462 CYP450 1A2 substrate Inhibitor 0.9226 CYP450 2C9 inhibitor Non-inhibitor 0.7559 CYP450 2D6 inhibitor Non-inhibitor 0.7564 CYP450 2C19 inhibitor Inhibitor 0.7121 CYP450 3A4 inhibitor Inhibitor 0.557 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5554 Ames test AMES toxic 0.5879 Carcinogenicity Non-carcinogens 0.9438 Biodegradation Not ready biodegradable 0.9256 Rat acute toxicity 2.4187 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9547 hERG inhibition (predictor II) Non-inhibitor 0.9104
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets

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- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase activity
- Specific Function
- Catalyzes the synthesis of alpha-ribazole-5'-phosphate from nicotinate mononucleotide (NAMN) and 5,6-dimethylbenzimidazole (DMB).
- Gene Name
- cobT
- Uniprot ID
- Q05603
- Uniprot Name
- Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
- Molecular Weight
- 36612.305 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44