Drug Information

Drug ID:  NPD8968
Drug Name:  caracemide
Molecular Formula:  C6H11N3O4
Canonical SMILES:  CN=C(ON(C(=NC)O)C(=O)C)O
Standard InCHI:  InChI=1S/C6H11N3O4/c1-4(10)9(5(11)7-2)13-6(12)8-3/h1-3H3,(H,7,11)(H,8,12)
Standard InCHIKey:  JURAJLFHWXNPHG-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8968

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 0.6053 NPC290188
Remote Similarity 0.56 NPC195448

Drug Structure

External Identifiers

TTD   DIB002701
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  189.07
ALogP  -0.1869
MLogP  1.35
XLogP  -0.051
HDA  5
HBD  2
Rotatable Bonds  9
TPSA  94.72
RO5 Violation  0