Drug Information

Drug ID:  NPD8221
Drug Name:  
Molecular Formula:  C3H8BrN
Canonical SMILES:  NCCCBr
Standard InCHI:  InChI=1S/C3H8BrN/c4-2-1-3-5/h1-3,5H2
Standard InCHIKey:  ZTGQZSKPSJUEBU-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8221

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 0.6957 NPC309715
Remote Similarity 0.6667 NPC27869
Remote Similarity 0.6667 NPC309330
Remote Similarity 0.6667 NPC28081
Remote Similarity 0.6154 NPC306277
Remote Similarity 0.6154 NPC318947
Remote Similarity 0.5926 NPC125872
Remote Similarity 0.5926 NPC83032

Drug Structure

External Identifiers

TTD   DIB001512
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   78701
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  136.98
ALogP  -0.1259
MLogP  1.57
XLogP  0.895
HDA  1
HBD  1
Rotatable Bonds  4
TPSA  26.02
RO5 Violation  0