Drug Information

Drug ID:  NPD9347
Drug Name:  
Molecular Formula:  C8H10FN3O3S
Canonical SMILES:  Oc1nc(=N)c(cn1C1CS[C@@H](O1)CO)F
Standard InCHI:  InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5?,6-/m1/s1
Standard InCHIKey:  XQSPYNMVSIKCOC-PRJDIBJQSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9347

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 0.9155 NPC469972
Remote Similarity 0.6552 NPC229249
Remote Similarity 0.6333 NPC62927
Remote Similarity 0.6333 NPC190334
Remote Similarity 0.6264 NPC328806
Remote Similarity 0.5938 NPC329384
Remote Similarity 0.5876 NPC226769
Remote Similarity 0.5876 NPC280946
Remote Similarity 0.5876 NPC6166
Remote Similarity 0.5816 NPC120887
Remote Similarity 0.5816 NPC90240
Remote Similarity 0.5758 NPC328779
Remote Similarity 0.5644 NPC328914

Drug Structure

External Identifiers

TTD   DNCL002985; DNCL002986; DNAP001708
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   12043008
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  247.04
ALogP  -0.5656
MLogP  1.46
XLogP  0.609
HDA  6
HBD  3
Rotatable Bonds  5
TPSA  114.44
RO5 Violation  0