Drug Information

Drug ID:  NPD9558
Drug Name:  Doxifluridine
Molecular Formula:  C9H11FN2O5
Canonical SMILES:  C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(F)c(nc1=O)O
Standard InCHI:  InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1
Standard InCHIKey:  ZWAOHEXOSAUJHY-ZIYNGMLESA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9558

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 0.878 NPC163352
High Similarity 0.878 NPC210456
High Similarity 0.8659 NPC89051
High Similarity 0.8659 NPC43246
High Similarity 0.8642 NPC71339
High Similarity 0.8642 NPC112842
High Similarity 0.8519 NPC106780
Intermediate Similarity 0.814 NPC171116
Intermediate Similarity 0.7978 NPC17892
Intermediate Similarity 0.7978 NPC36985
Intermediate Similarity 0.7955 NPC327344
Intermediate Similarity 0.7931 NPC315063
Intermediate Similarity 0.7889 NPC317639
Intermediate Similarity 0.7889 NPC283698
Intermediate Similarity 0.7889 NPC73765
Intermediate Similarity 0.7841 NPC324390
Intermediate Similarity 0.7778 NPC324516
Intermediate Similarity 0.7778 NPC318166
Intermediate Similarity 0.7778 NPC329077
Intermediate Similarity 0.7753 NPC320249
Intermediate Similarity 0.7753 NPC322594
Intermediate Similarity 0.747 NPC325902
Intermediate Similarity 0.71 NPC329277
Intermediate Similarity 0.7033 NPC328806
Remote Similarity 0.6961 NPC155087
Remote Similarity 0.6961 NPC149843
Remote Similarity 0.6932 NPC319753
Remote Similarity 0.6923 NPC62927
Remote Similarity 0.6923 NPC190334
Remote Similarity 0.6889 NPC325723
Remote Similarity 0.6778 NPC229249
Remote Similarity 0.6588 NPC315806
Remote Similarity 0.6429 NPC6166
Remote Similarity 0.6429 NPC280946
Remote Similarity 0.6429 NPC226769
Remote Similarity 0.6364 NPC120887
Remote Similarity 0.6364 NPC90240
Remote Similarity 0.6337 NPC328914
Remote Similarity 0.63 NPC328779
Remote Similarity 0.625 NPC109188
Remote Similarity 0.6239 NPC478024
Remote Similarity 0.6162 NPC329384
Remote Similarity 0.6154 NPC315058
Remote Similarity 0.6121 NPC325750
Remote Similarity 0.6068 NPC284651
Remote Similarity 0.6022 NPC242077
Remote Similarity 0.6 NPC313962
Remote Similarity 0.5949 NPC293551
Remote Similarity 0.5843 NPC126186
Remote Similarity 0.5714 NPC470782

Drug Structure

External Identifiers

TTD   DNAP001503
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   18343
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  246.07
ALogP  -2.03
MLogP  1.57
XLogP  -0.963
HDA  7
HBD  3
Rotatable Bonds  6
TPSA  102.59
RO5 Violation  0