Drug Information

Drug ID:  NPD9134
Drug Name:  Metronidazole Hydrochloride
Molecular Formula:  C6H9N3O3.ClH
Canonical SMILES:  OCCn1c(C)ncc1N(=O)=O.Cl
Standard InCHI:  InChI=1S/C6H9N3O3.ClH/c1-5-7-4-6(9(11)12)8(5)2-3-10;/h4,10H,2-3H2,1H3;1H
Standard InCHIKey:  FPTPAIQTXYFGJC-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9134

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC332382
Remote Similarity 0.6863 NPC190949
Remote Similarity 0.6176 NPC237936
Remote Similarity 0.6034 NPC273327
Remote Similarity 0.5812 NPC326248
Remote Similarity 0.5812 NPC187191
Remote Similarity 0.576 NPC63433
Remote Similarity 0.568 NPC313547
Remote Similarity 0.5652 NPC9639
Remote Similarity 0.5649 NPC109322
Remote Similarity 0.562 NPC119133

Drug Structure

External Identifiers

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Drug Properties

Molecular Weight  171.06
ALogP  0.2875
MLogP  1.46
XLogP  0.017
HDA  3
HBD  1
Rotatable Bonds  6
TPSA  81.19
RO5 Violation  0