Drug Information

Drug ID:  NPD8793
Drug Name:  
Molecular Formula:  C5H11N2O2.ClH.Hg
Canonical SMILES:  [O-]C(=N)NCC(OC)[CH2].Cl.[198Hg+]
Standard InCHI:  InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1/i;;1-4
Standard InCHIKey:  BJFGVYCULWBXKF-WUYZZQIKSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8793

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
Remote Similarity 0.6346 NPC182969
Remote Similarity 0.6346 NPC314598
Remote Similarity 0.6087 NPC163099
Remote Similarity 0.5942 NPC474467
Remote Similarity 0.5893 NPC202525
Remote Similarity 0.587 NPC328729
Remote Similarity 0.5862 NPC10915
Remote Similarity 0.5849 NPC141953
Remote Similarity 0.5849 NPC153556
Remote Similarity 0.5745 NPC14922
Remote Similarity 0.5714 NPC270319
Remote Similarity 0.56 NPC240230

Drug Structure

External Identifiers

TTD   DAP000754
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11954348
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  131.08
ALogP  -0.7916
MLogP  1.57
XLogP  0.498
HDA  4
HBD  2
Rotatable Bonds  7
TPSA  68.17
RO5 Violation  0