Drug Information

Drug ID:  NPD9679
Drug Name:  
Molecular Formula:  C9H21O2PS
Canonical SMILES:  CCCCOP(=O)(SCCCC)C
Standard InCHI:  InChI=1S/C9H21O2PS/c1-4-6-8-11-12(3,10)13-9-7-5-2/h4-9H2,1-3H3
Standard InCHIKey:  OLNWHPYZGKSVEV-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9679

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 0.7742 NPC120097
Intermediate Similarity 0.7188 NPC68114
Remote Similarity 0.6129 NPC327597
Remote Similarity 0.5714 NPC470234

Drug Structure

External Identifiers

TTD   DIB011255
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3084236
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  224.10
ALogP  -0.7932
MLogP  2.01
XLogP  3.152
HDA  2
HBD  0
Rotatable Bonds  11
TPSA  61.41
RO5 Violation  0