Drug Information

Drug ID:  NPD8835
Drug Name:  Pyrazinamide
Molecular Formula:  C5H5N3O
Canonical SMILES:  OC(=N)c1cnccn1
Standard InCHI:  InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
Standard InCHIKey:  IPEHBUMCGVEMRF-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD8835

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
Intermediate Similarity 0.798 NPC317307
Intermediate Similarity 0.7765 NPC100312
Intermediate Similarity 0.757 NPC63433
Intermediate Similarity 0.7558 NPC204104
Intermediate Similarity 0.7471 NPC270637
Intermediate Similarity 0.7431 NPC240084
Intermediate Similarity 0.7075 NPC180417
Remote Similarity 0.6875 NPC76536
Remote Similarity 0.6864 NPC144223
Remote Similarity 0.6735 NPC262236
Remote Similarity 0.6566 NPC277608
Remote Similarity 0.6386 NPC158948
Remote Similarity 0.6261 NPC215597
Remote Similarity 0.6261 NPC149621
Remote Similarity 0.6055 NPC293163
Remote Similarity 0.6036 NPC59314
Remote Similarity 0.5862 NPC229
Remote Similarity 0.5862 NPC284039
Remote Similarity 0.5847 NPC313547
Remote Similarity 0.5847 NPC327613
Remote Similarity 0.5826 NPC27699
Remote Similarity 0.5804 NPC273327
Remote Similarity 0.5688 NPC9639
Remote Similarity 0.5652 NPC119133
Remote Similarity 0.563 NPC41958

Drug Structure

External Identifiers

TTD   DAP000660
DrugBank   DB00339
ChEMBL   CHEMBL614
IUPHAR/BPS   7287
PharmaGKB   PA451182
KEGG Drug   D00144
PubChem CID   1046
ChEBI   45285
CAS Number  98-96-4

Drug Properties

Molecular Weight  123.04
ALogP  -0.0816
MLogP  1.57
XLogP  0.035
HDA  4
HBD  2
Rotatable Bonds  2
TPSA  69.86
RO5 Violation  0