Drug Information

Drug ID:  NPD8791
Drug Name:  
Molecular Formula:  C5H11N
Canonical SMILES:  NC1CCCC1
Standard InCHI:  InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2
Standard InCHIKey:  NISGSNTVMOOSJQ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8791

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 0.8148 NPC8576
Intermediate Similarity 0.8 NPC306277
Intermediate Similarity 0.7692 NPC125872
Intermediate Similarity 0.72 NPC27869
Intermediate Similarity 0.72 NPC309330
Intermediate Similarity 0.72 NPC28081
Remote Similarity 0.6667 NPC318947
Remote Similarity 0.6667 NPC313882
Remote Similarity 0.6429 NPC83032
Remote Similarity 0.6286 NPC251559
Remote Similarity 0.625 NPC21157
Remote Similarity 0.6154 NPC309715
Remote Similarity 0.6129 NPC232311
Remote Similarity 0.6061 NPC320889
Remote Similarity 0.5789 NPC167301
Remote Similarity 0.5625 NPC270175
Remote Similarity 0.5625 NPC152949
Remote Similarity 0.5625 NPC193536

Drug Structure

External Identifiers

TTD   DIB009369
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3035239
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  85.09
ALogP  -1.9523
MLogP  1.9
XLogP  0.693
HDA  1
HBD  1
Rotatable Bonds  1
TPSA  26.02
RO5 Violation  0