Drug Information

Drug ID:  NPD9557
Drug Name:  
Molecular Formula:  C9H11FN2O5
Canonical SMILES:  OCC1OC(C(C1O)F)n1ccc(nc1=O)O
Standard InCHI:  InChI=1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)
Standard InCHIKey:  UIYWFOZZIZEEKJ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9557

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 0.9744 NPC106780
High Similarity 0.9383 NPC89051
High Similarity 0.9383 NPC43246
High Similarity 0.8941 NPC324390
High Similarity 0.8837 NPC322594
High Similarity 0.8837 NPC320249
High Similarity 0.8675 NPC112842
High Similarity 0.8675 NPC71339
High Similarity 0.8636 NPC36985
High Similarity 0.8636 NPC17892
High Similarity 0.8605 NPC315063
High Similarity 0.8539 NPC73765
High Similarity 0.8539 NPC283698
Intermediate Similarity 0.8372 NPC163352
Intermediate Similarity 0.8372 NPC210456
Intermediate Similarity 0.8182 NPC171116
Intermediate Similarity 0.8 NPC327344
Intermediate Similarity 0.7831 NPC329077
Intermediate Similarity 0.7826 NPC318166
Intermediate Similarity 0.7826 NPC324516
Intermediate Similarity 0.7816 NPC229249
Intermediate Similarity 0.7742 NPC317639
Intermediate Similarity 0.7738 NPC325902
Intermediate Similarity 0.7677 NPC329277
Intermediate Similarity 0.7556 NPC190334
Intermediate Similarity 0.7556 NPC62927
Intermediate Similarity 0.7525 NPC155087
Intermediate Similarity 0.7525 NPC149843
Intermediate Similarity 0.7191 NPC319753
Intermediate Similarity 0.7143 NPC325723
Intermediate Similarity 0.7083 NPC329384
Intermediate Similarity 0.701 NPC6166
Intermediate Similarity 0.701 NPC280946
Intermediate Similarity 0.701 NPC226769
Remote Similarity 0.6939 NPC120887
Remote Similarity 0.6939 NPC90240
Remote Similarity 0.6869 NPC328779
Remote Similarity 0.6737 NPC328806
Remote Similarity 0.6733 NPC328914
Remote Similarity 0.6552 NPC284651
Remote Similarity 0.6496 NPC315058
Remote Similarity 0.6477 NPC315806
Remote Similarity 0.6333 NPC313962
Remote Similarity 0.6306 NPC478024
Remote Similarity 0.6162 NPC109188
Remote Similarity 0.605 NPC325750
Remote Similarity 0.5638 NPC470782

Drug Structure

External Identifiers

TTD   DIB013133
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   352500
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  246.07
ALogP  -1.6065
MLogP  1.57
XLogP  -1.037
HDA  7
HBD  3
Rotatable Bonds  6
TPSA  102.59
RO5 Violation  0