Drug Information

Drug ID:  NPD9461
Drug Name:  
Molecular Formula:  C8H20NO4P
Canonical SMILES:  NCCCP(=O)(C(OCC)OCC)O
Standard InCHI:  InChI=1S/C8H20NO4P/c1-3-12-8(13-4-2)14(10,11)7-5-6-9/h8H,3-7,9H2,1-2H3,(H,10,11)
Standard InCHIKey:  QIIVUOWTHWIXFO-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9461

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 0.6364 NPC292422
Remote Similarity 0.6 NPC315977
Remote Similarity 0.5952 NPC258912

Drug Structure

External Identifiers

TTD   DNC014591
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   107699
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  225.11
ALogP  -0.0198
MLogP  1.68
XLogP  -0.523
HDA  5
HBD  2
Rotatable Bonds  12
TPSA  91.59
RO5 Violation  0