Drug Information

Drug ID:  NPD9208
Drug Name:  
Molecular Formula:  C7H12Cl3O4P
Canonical SMILES:  CCCOP(=O)(OC=C(Cl)Cl)OCCCl
Standard InCHI:  InChI=1S/C7H12Cl3O4P/c1-2-4-12-15(11,13-5-3-8)14-6-7(9)10/h6H,2-5H2,1H3
Standard InCHIKey:  UVHUICINDSEUQN-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9208

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 0.8438 NPC290971
Remote Similarity 0.6286 NPC120097
Remote Similarity 0.5854 NPC314319
Remote Similarity 0.5833 NPC68114
Remote Similarity 0.5714 NPC315093
Remote Similarity 0.5714 NPC314888

Drug Structure

External Identifiers

TTD   DNC000586
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   116448
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  295.95
ALogP  1.371
MLogP  1.35
XLogP  2.753
HDA  4
HBD  0
Rotatable Bonds  12
TPSA  54.57
RO5 Violation  0