Drug Information

Drug ID:  NPD8969
Drug Name:  Propatyl Nitrate
Molecular Formula:  C6H11N3O9
Canonical SMILES:  CCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O
Standard InCHI:  InChI=1S/C6H11N3O9/c1-2-6(3-16-7(10)11,4-17-8(12)13)5-18-9(14)15/h2-5H2,1H3
Standard InCHIKey:  YZZCJYJBCUJISI-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8969

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 0.7667 NPC190117
Intermediate Similarity 0.7 NPC84750

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  269.05
ALogP  -0.0707
MLogP  0.8
XLogP  2.135
HDA  0
HBD  0
Rotatable Bonds  11
TPSA  165.15
RO5 Violation  0