Drug Information

Drug ID:  NPD8565
Drug Name:  
Molecular Formula:  C4H3FN2O
Canonical SMILES:  Fc1cnc(nc1)O
Standard InCHI:  InChI=1S/C4H3FN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
Standard InCHIKey:  HPABFFGQPLJKBP-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8565

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 0.8632 NPC75844
Intermediate Similarity 0.8333 NPC326364
Intermediate Similarity 0.8 NPC163105
Intermediate Similarity 0.7822 NPC222061
Intermediate Similarity 0.7732 NPC476128
Intermediate Similarity 0.7692 NPC329046
Intermediate Similarity 0.767 NPC27699
Remote Similarity 0.6379 NPC68938
Remote Similarity 0.6283 NPC4837
Remote Similarity 0.6283 NPC312187
Remote Similarity 0.6239 NPC273327
Remote Similarity 0.622 NPC321929
Remote Similarity 0.6126 NPC476564
Remote Similarity 0.6 NPC174114
Remote Similarity 0.6 NPC87981
Remote Similarity 0.5841 NPC18335
Remote Similarity 0.575 NPC248627
Remote Similarity 0.5692 NPC57279
Remote Similarity 0.5688 NPC9639
Remote Similarity 0.5664 NPC476561
Remote Similarity 0.5659 NPC246193
Remote Similarity 0.5659 NPC104011
Remote Similarity 0.5635 NPC248007

Drug Structure

External Identifiers

TTD   DIB006959
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   101498
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  114.02
ALogP  0.0194
MLogP  1.46
XLogP  -0.04
HDA  2
HBD  1
Rotatable Bonds  2
TPSA  46.01
RO5 Violation  0