Drug Information

Drug ID:  NPD5817
Drug Name:  edaglitazone
Molecular Formula:  C24H20N2O4S2
Canonical SMILES:  O=C1N=C(C(S1)Cc1ccc(c2c1scc2)OCCc1nc(oc1C)c1ccccc1)O
Standard InCHI:  InChI=1S/C24H20N2O4S2/c1-14-18(25-23(30-14)15-5-3-2-4-6-15)9-11-29-19-8-7-16(21-17(19)10-12-31-21)13-20-22(27)26-24(28)32-20/h2-8,10,12,20H,9,11,13H2,1H3,(H,26,27,28)
Standard InCHIKey:  HAAXAFNSRADSMK-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5817

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 0.7178 NPC314633
Intermediate Similarity 0.707 NPC315061
Intermediate Similarity 0.7068 NPC477587
Intermediate Similarity 0.7068 NPC477589
Intermediate Similarity 0.7059 NPC315411
Intermediate Similarity 0.7012 NPC477590
Intermediate Similarity 0.7012 NPC477586
Intermediate Similarity 0.7012 NPC477585
Intermediate Similarity 0.7012 NPC477588
Remote Similarity 0.6975 NPC38237
Remote Similarity 0.6908 NPC196718
Remote Similarity 0.6903 NPC238242
Remote Similarity 0.6901 NPC131885
Remote Similarity 0.6898 NPC205372
Remote Similarity 0.6856 NPC230683
Remote Similarity 0.6848 NPC161801
Remote Similarity 0.6844 NPC185197
Remote Similarity 0.684 NPC102593
Remote Similarity 0.675 NPC269367
Remote Similarity 0.6747 NPC140296
Remote Similarity 0.6744 NPC58209
Remote Similarity 0.6734 NPC97746
Remote Similarity 0.672 NPC194740
Remote Similarity 0.6705 NPC67401
Remote Similarity 0.6694 NPC474428
Remote Similarity 0.6667 NPC165964
Remote Similarity 0.6667 NPC298436
Remote Similarity 0.6667 NPC160100
Remote Similarity 0.6654 NPC34770
Remote Similarity 0.6653 NPC478141
Remote Similarity 0.6653 NPC274640
Remote Similarity 0.6653 NPC146418
Remote Similarity 0.6641 NPC473188
Remote Similarity 0.664 NPC225279
Remote Similarity 0.6639 NPC16066
Remote Similarity 0.6628 NPC166712
Remote Similarity 0.6627 NPC473187
Remote Similarity 0.6626 NPC184408
Remote Similarity 0.6615 NPC72715
Remote Similarity 0.6614 NPC329631
Remote Similarity 0.6603 NPC203373
Remote Similarity 0.6602 NPC208364
Remote Similarity 0.66 NPC179287
Remote Similarity 0.6599 NPC208084
Remote Similarity 0.6598 NPC324361
Remote Similarity 0.6589 NPC475844
Remote Similarity 0.6586 NPC144452
Remote Similarity 0.6584 NPC187501
Remote Similarity 0.6583 NPC472286
Remote Similarity 0.6583 NPC472287
Remote Similarity 0.6575 NPC477516
Remote Similarity 0.6573 NPC323969
Remote Similarity 0.6573 NPC150239
Remote Similarity 0.6546 NPC198503
Remote Similarity 0.654 NPC18487
Remote Similarity 0.6535 NPC474688
Remote Similarity 0.6531 NPC39500
Remote Similarity 0.6523 NPC39370
Remote Similarity 0.652 NPC101312
Remote Similarity 0.6515 NPC315893
Remote Similarity 0.6515 NPC313587
Remote Similarity 0.6515 NPC316110
Remote Similarity 0.6513 NPC78609
Remote Similarity 0.651 NPC473186
Remote Similarity 0.6502 NPC173250
Remote Similarity 0.6494 NPC149571
Remote Similarity 0.6492 NPC247803
Remote Similarity 0.6491 NPC249662
Remote Similarity 0.649 NPC251036
Remote Similarity 0.6487 NPC314222
Remote Similarity 0.6487 NPC196449
Remote Similarity 0.6481 NPC209981
Remote Similarity 0.6479 NPC120513
Remote Similarity 0.6475 NPC188400
Remote Similarity 0.6468 NPC230403
Remote Similarity 0.6468 NPC471615
Remote Similarity 0.6466 NPC288987
Remote Similarity 0.6455 NPC258048
Remote Similarity 0.6449 NPC87413
Remote Similarity 0.644 NPC174760
Remote Similarity 0.6432 NPC286195
Remote Similarity 0.6429 NPC51388
Remote Similarity 0.6423 NPC308137
Remote Similarity 0.6423 NPC310211
Remote Similarity 0.642 NPC249583
Remote Similarity 0.6418 NPC472589
Remote Similarity 0.6412 NPC75179
Remote Similarity 0.6406 NPC217176
Remote Similarity 0.6404 NPC472588
Remote Similarity 0.6404 NPC244543
Remote Similarity 0.64 NPC473179
Remote Similarity 0.6397 NPC232225
Remote Similarity 0.6389 NPC216612
Remote Similarity 0.6386 NPC223189
Remote Similarity 0.6386 NPC169402
Remote Similarity 0.6381 NPC475196
Remote Similarity 0.6371 NPC118228
Remote Similarity 0.6371 NPC50562
Remote Similarity 0.6367 NPC145178
Remote Similarity 0.6367 NPC475350
Remote Similarity 0.6367 NPC14877
Remote Similarity 0.6364 NPC94842
Remote Similarity 0.636 NPC174576
Remote Similarity 0.636 NPC472284
Remote Similarity 0.636 NPC303658
Remote Similarity 0.636 NPC168922
Remote Similarity 0.6354 NPC313966
Remote Similarity 0.6354 NPC314254
Remote Similarity 0.6352 NPC4687
Remote Similarity 0.6352 NPC321428
Remote Similarity 0.635 NPC316224
Remote Similarity 0.6346 NPC6786
Remote Similarity 0.6345 NPC67658
Remote Similarity 0.6342 NPC474701
Remote Similarity 0.634 NPC1608
Remote Similarity 0.6337 NPC257511
Remote Similarity 0.6337 NPC470930
Remote Similarity 0.6321 NPC172355
Remote Similarity 0.632 NPC293151
Remote Similarity 0.6316 NPC220337
Remote Similarity 0.6305 NPC116238
Remote Similarity 0.6305 NPC146976
Remote Similarity 0.6301 NPC209769
Remote Similarity 0.6295 NPC46561
Remote Similarity 0.6293 NPC141053
Remote Similarity 0.6288 NPC470900
Remote Similarity 0.6285 NPC280799
Remote Similarity 0.6285 NPC477532
Remote Similarity 0.6284 NPC240384
Remote Similarity 0.6284 NPC15801
Remote Similarity 0.628 NPC322064
Remote Similarity 0.6277 NPC222592
Remote Similarity 0.6277 NPC168486
Remote Similarity 0.6271 NPC144381
Remote Similarity 0.627 NPC269270
Remote Similarity 0.627 NPC168209
Remote Similarity 0.6269 NPC133609
Remote Similarity 0.6269 NPC208898
Remote Similarity 0.6269 NPC475635
Remote Similarity 0.6265 NPC236668
Remote Similarity 0.6261 NPC475190
Remote Similarity 0.626 NPC101350
Remote Similarity 0.626 NPC39679
Remote Similarity 0.626 NPC470280
Remote Similarity 0.626 NPC131486
Remote Similarity 0.625 NPC23294
Remote Similarity 0.625 NPC129897
Remote Similarity 0.625 NPC202503
Remote Similarity 0.6245 NPC45190
Remote Similarity 0.6245 NPC476106
Remote Similarity 0.6245 NPC14686
Remote Similarity 0.6245 NPC469439
Remote Similarity 0.624 NPC24019
Remote Similarity 0.6239 NPC241025
Remote Similarity 0.6236 NPC318068
Remote Similarity 0.6235 NPC322482
Remote Similarity 0.6231 NPC22481
Remote Similarity 0.623 NPC49195
Remote Similarity 0.623 NPC317572
Remote Similarity 0.623 NPC475774
Remote Similarity 0.6227 NPC89549
Remote Similarity 0.6226 NPC473185
Remote Similarity 0.6221 NPC235685
Remote Similarity 0.6221 NPC184680
Remote Similarity 0.622 NPC283117
Remote Similarity 0.6215 NPC3207
Remote Similarity 0.6213 NPC194040
Remote Similarity 0.6212 NPC49672
Remote Similarity 0.6212 NPC148889
Remote Similarity 0.621 NPC303951
Remote Similarity 0.621 NPC199667
Remote Similarity 0.621 NPC470020
Remote Similarity 0.6204 NPC282346
Remote Similarity 0.6203 NPC472434
Remote Similarity 0.6203 NPC208522
Remote Similarity 0.6198 NPC470785
Remote Similarity 0.6198 NPC128823
Remote Similarity 0.6196 NPC210434
Remote Similarity 0.6196 NPC243633
Remote Similarity 0.6196 NPC175150
Remote Similarity 0.6194 NPC287208
Remote Similarity 0.619 NPC312645
Remote Similarity 0.619 NPC472436
Remote Similarity 0.6189 NPC475085
Remote Similarity 0.6189 NPC475112
Remote Similarity 0.6189 NPC295898
Remote Similarity 0.6189 NPC291535
Remote Similarity 0.6185 NPC189079
Remote Similarity 0.6183 NPC243834
Remote Similarity 0.6183 NPC70956
Remote Similarity 0.6181 NPC132642
Remote Similarity 0.6181 NPC54066
Remote Similarity 0.6179 NPC175602
Remote Similarity 0.6179 NPC300156
Remote Similarity 0.6175 NPC477979
Remote Similarity 0.6173 NPC470042
Remote Similarity 0.6169 NPC473181
Remote Similarity 0.6169 NPC61038
Remote Similarity 0.6166 NPC309919
Remote Similarity 0.6163 NPC75498

Drug Structure

External Identifiers

TTD   DIB001516
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  464.09
ALogP  0.6085
MLogP  3.22
XLogP  6.188
HDA  4
HBD  1
Rotatable Bonds  9
TPSA  138.46
RO5 Violation  1