| Compound Information | SONAR Target prediction |
| Name: | Metronidazole |
| Unique Identifier: | Prest334 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C6H9N3O3 |
| Molecular Weight: | 162.083 g/mol |
| X log p: | 2.247 (online calculus) |
| Lipinksi Failures | 0 |
| TPSA | 58.74 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 3 |
| Rotatable Bond Count: | 3 |
| Canonical Smiles: | [O-][N+](=O)c1cnc(C)n1CCO |
| Generic_name: | Metronidazole |
| Chemical_iupac_name: | 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol |
| Drug_type: | Approved Drug |
| Kegg_compound_id: | C07203 |
| Drugbank_id: | APRD00631 |
| Melting_point: | 160 oC |
| H2o_solubility: | <0.1g/100mL |
| Logp: | -0.262 |
| Cas_registry_number: | 443-48-1 |
| Mass_spectrum: | http://webbook.nist.gov/cgi/cbook.cgi?Spec=C443481&Index=0&Type=Mass&Large=on |
| Drug_category: | Radiation-Sensitizing Agents; Anti-Infectives; Antiprotozoals; ATC:A01AB17; ATC:D06BX01; ATC:G01AF01; ATC:J01XD01; ATC:P01AB01 |
| Indication: | Treatment of acute acne rosacea |
| Pharmacology: | Metronidazole, a synthetic antibacterial and antiprotozoal agent of the nitroimidazole class, is used against protozoa such as Trichomonas vaginalis, amebiasis, and giardiasis. Metronidazole is extremely effective against anaerobic bacterial infections and is also used to treat Crohn-s disease, antibiotic-associated diarrhea, and rosacea. |
| Mechanism_of_action: | Unionized metronidazole is selective for anaerobic bacteria due to their ability to intracellularly reduce metronidazole to its active form. This reduced metronidazole then disrupts DNA-s helical structure, inhibiting bacterial nucleic acid synthesis and resulting in bacterial cell death. |
| Organisms_affected: | Bacteria and protozoa |
| Found: 1 active | as graph: single | with analogs |
| Species: | 9606 |
| Condition: | TMPPre003 |
| Replicates: | 2 |
| Raw OD Value: r im | 15345.0000±0 |
| Normalized OD Score: sc h | 0.8425±0 |
| Z-Score: | -4.3814±0 |
| p-Value: | 0.0000117922 |
| Z-Factor: | -0.924091 |
| Fitness Defect: | 11.3481 |
| Bioactivity Statement: | Active |
| ps |
| DBLink | Rows returned: 3 |
| 4173 | 2-(2-methyl-5-nitro-imidazol-1-yl)ethanol |
| 68592 | 2-(2-methyl-5-nitro-imidazol-1-yl)ethanol hydrochloride |
| 184191 | azane; 2-(2-methyl-5-nitro-imidazol-1-yl)ethanol; platinum(+2) cation; dichloride |
| internal high similarity DBLink | Rows returned: 0 |
| active | Cluster 6826 | Additional Members: 11 | Rows returned: 0 |
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