Drug Information

Drug ID:  NPD879
Drug Name:  Nizatidine
Molecular Formula:  C12H21N5O2S2
Canonical SMILES:  CN/C(=CN(=O)=O)/NCCSCc1csc(n1)CN(C)C
Standard InCHI:  InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
Standard InCHIKey:  SGXXNSQHWDMGGP-IZZDOVSWSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD879

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 0.7264 NPC323937
Remote Similarity 0.6531 NPC148983
Remote Similarity 0.5814 NPC214375
Remote Similarity 0.5606 NPC135558

Drug Structure

External Identifiers

TTD   DAP000339
DrugBank  
ChEMBL  
IUPHAR/BPS   7248
PharmaGKB  
KEGG Drug  
PubChem CID   3033637
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  331.11
ALogP  0.768
MLogP  1.79
XLogP  1.828
HDA  4
HBD  2
Rotatable Bonds  14
TPSA  136.87
RO5 Violation  0