Drug Information

Drug ID:  NPD9013
Drug Name:  
Molecular Formula:  C6H13N
Canonical SMILES:  NC1CCCCC1
Standard InCHI:  InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
Standard InCHIKey:  PAFZNILMFXTMIY-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9013

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 NPC8576
Intermediate Similarity 0.8077 NPC125872
Intermediate Similarity 0.7692 NPC306277
Intermediate Similarity 0.7576 NPC251559
Intermediate Similarity 0.7 NPC313882
Remote Similarity 0.6923 NPC309330
Remote Similarity 0.6923 NPC28081
Remote Similarity 0.6923 NPC27869
Remote Similarity 0.6774 NPC51659
Remote Similarity 0.6562 NPC21157
Remote Similarity 0.6486 NPC167301
Remote Similarity 0.6429 NPC318947
Remote Similarity 0.6207 NPC83032
Remote Similarity 0.6 NPC324539
Remote Similarity 0.5926 NPC309715
Remote Similarity 0.5882 NPC320889
Remote Similarity 0.5676 NPC203203
Remote Similarity 0.5676 NPC74599

Drug Structure

External Identifiers

TTD   DNC000827
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918220
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  99.10
ALogP  -2.2403
MLogP  2.01
XLogP  1.262
HDA  1
HBD  1
Rotatable Bonds  1
TPSA  26.02
RO5 Violation  0