Drug Information

Drug ID:  NPD57
Drug Name:  Amyl Nitrite
Molecular Formula:  2C5H11NO2
Canonical SMILES:  CC(CC)CON=O.CC(CCON=O)C
Standard InCHI:  InChI=1S/2C5H11NO2/c1-5(2)3-4-8-6-7;1-3-5(2)4-8-6-7/h2*5H,3-4H2,1-2H3
Standard InCHIKey:  XNCKCDBPEMSUFA-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD57

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
High Similarity 1.0 NPC190117
High Similarity 0.9167 NPC84750
Remote Similarity 0.6429 NPC256186
Remote Similarity 0.6429 NPC23071
Remote Similarity 0.6129 NPC281943
Remote Similarity 0.6129 NPC317739
Remote Similarity 0.5862 NPC87529
Remote Similarity 0.5806 NPC39869
Remote Similarity 0.5806 NPC276332
Remote Similarity 0.5758 NPC21374
Remote Similarity 0.5714 NPC88839
Remote Similarity 0.5667 NPC304927
Remote Similarity 0.5667 NPC190797
Remote Similarity 0.5667 NPC289974

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  117.08
ALogP  -1.7529
MLogP  1.68
XLogP  2.71
HDA  0
HBD  0
Rotatable Bonds  6
TPSA  38.66
RO5 Violation  0