Drug Information

Drug ID:  NPD8560
Drug Name:  
Molecular Formula:  C4H12N2
Canonical SMILES:  NCCCCN
Standard InCHI:  InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
Standard InCHIKey:  KIDHWZJUCRJVML-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8560

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 NPC309330
High Similarity 1.0 NPC28081
High Similarity 0.9048 NPC306277
High Similarity 0.9 NPC27869
High Similarity 0.85 NPC309715
Intermediate Similarity 0.7826 NPC83032
Intermediate Similarity 0.7826 NPC125872
Intermediate Similarity 0.7391 NPC318947
Intermediate Similarity 0.7308 NPC152949
Intermediate Similarity 0.7308 NPC193536
Remote Similarity 0.6923 NPC8576
Remote Similarity 0.6923 NPC27675
Remote Similarity 0.6786 NPC95589
Remote Similarity 0.6667 NPC270175
Remote Similarity 0.6667 NPC313882
Remote Similarity 0.6667 NPC232311
Remote Similarity 0.6667 NPC119368
Remote Similarity 0.6552 NPC320889
Remote Similarity 0.6333 NPC328698
Remote Similarity 0.6207 NPC21157
Remote Similarity 0.5938 NPC163099
Remote Similarity 0.5758 NPC74599
Remote Similarity 0.56 NPC326253

Drug Structure

External Identifiers

TTD   DNC002640
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   1045
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  88.10
ALogP  -2.0526
MLogP  1.68
XLogP  -0.626
HDA  2
HBD  2
Rotatable Bonds  5
TPSA  52.04
RO5 Violation  0