Metronidazole

Details

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Internal ID ed3c5975-dde8-490b-9d79-3aff4fc15905
Taxonomy Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Nitroimidazoles
IUPAC Name 2-(2-methyl-5-nitroimidazol-1-yl)ethanol
SMILES (Canonical) CC1=NC=C(N1CCO)[N+](=O)[O-]
SMILES (Isomeric) CC1=NC=C(N1CCO)[N+](=O)[O-]
InChI InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
InChI Key VAOCPAMSLUNLGC-UHFFFAOYSA-N
Popularity 38,552 references in papers

Physical and Chemical Properties

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Molecular Formula C6H9N3O3
Molecular Weight 171.15 g/mol
Exact Mass 171.06439116 g/mol
Topological Polar Surface Area (TPSA) 83.90 Ų
XlogP 0.00

Synonyms

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443-48-1
Flagyl
Metronidazol
2-Methyl-5-nitroimidazole-1-ethanol
Anagiardil
Gineflavir
Deflamon
Orvagil
MetroGel
Novonidazol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Metronidazole

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.29% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.60% 86.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.49% 93.10%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 88.43% 93.65%
CHEMBL2581 P07339 Cathepsin D 88.21% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 85.22% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.72% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.36% 93.99%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 83.04% 87.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.93% 99.17%
CHEMBL4208 P20618 Proteasome component C5 81.88% 90.00%
CHEMBL3769292 Q9H773 dCTP pyrophosphatase 1 80.89% 94.40%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Bridelia ferruginea
Neurolaena lobata

Cross-Links

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PubChem 4173
LOTUS LTS0221362
wikiData Q104936417