Drug Information

Drug ID:  NPD8842
Drug Name:  
Molecular Formula:  C5H7ClN2O3
Canonical SMILES:  N[C@H](C(=O)O)[C@@H]1CC(=NO1)Cl
Standard InCHI:  InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1
Standard InCHIKey:  QAWIHIJWNYOLBE-OKKQSCSOSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8842

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

Drug Structure

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External Identifiers

TTD   DNC000149
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   294641
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  178.01
ALogP  -0.7962
MLogP  1.35
XLogP  -2.381
HDA  3
HBD  2
Rotatable Bonds  5
TPSA  84.91
RO5 Violation  0