Drug Information

Drug ID:  NPD9460
Drug Name:  
Molecular Formula:  C8H19NO6P2
Canonical SMILES:  [O-]P(=O)(C(P(=O)(O)O)NC1CCCCCC1)[O-]
Standard InCHI:  InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)/p-2
Standard InCHIKey:  LWRDQHOZTAOILO-UHFFFAOYSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9460

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 0.6122 NPC167301
Remote Similarity 0.5833 NPC74599
Remote Similarity 0.5652 NPC320889
Remote Similarity 0.56 NPC326791
Remote Similarity 0.56 NPC473035

Drug Structure

External Identifiers

TTD   DNC000794
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918123
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  285.05
ALogP  -3.6408
MLogP  1.35
XLogP  -1.512
HDA  7
HBD  3
Rotatable Bonds  8
TPSA  152.37
RO5 Violation  0