Drug Information

Drug ID:  NPD9471
Drug Name:  
Molecular Formula:  C8H6N2O6
Canonical SMILES:  COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
Standard InCHI:  InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3
Standard InCHIKey:  POGCCFLNFPIIGW-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9471

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 0.8058 NPC159722
Intermediate Similarity 0.7985 NPC314278
Intermediate Similarity 0.7836 NPC226794
Intermediate Similarity 0.7786 NPC229353
Intermediate Similarity 0.7482 NPC122235
Intermediate Similarity 0.7292 NPC173295
Intermediate Similarity 0.726 NPC319645
Intermediate Similarity 0.7153 NPC130931
Intermediate Similarity 0.7153 NPC150323
Intermediate Similarity 0.7143 NPC205946
Intermediate Similarity 0.702 NPC190945
Remote Similarity 0.6908 NPC323798
Remote Similarity 0.6897 NPC314098
Remote Similarity 0.688 NPC130398
Remote Similarity 0.6846 NPC316574
Remote Similarity 0.68 NPC181527
Remote Similarity 0.68 NPC315224
Remote Similarity 0.6797 NPC203925
Remote Similarity 0.6792 NPC36836
Remote Similarity 0.6792 NPC63370
Remote Similarity 0.6772 NPC249912
Remote Similarity 0.6772 NPC276775
Remote Similarity 0.6772 NPC92754
Remote Similarity 0.6761 NPC2982
Remote Similarity 0.6757 NPC253476
Remote Similarity 0.6755 NPC314252
Remote Similarity 0.6755 NPC181526
Remote Similarity 0.6719 NPC35448
Remote Similarity 0.6719 NPC78701
Remote Similarity 0.6719 NPC225060
Remote Similarity 0.6706 NPC288305
Remote Similarity 0.6667 NPC314473
Remote Similarity 0.6667 NPC146351
Remote Similarity 0.6646 NPC40209
Remote Similarity 0.6641 NPC474365
Remote Similarity 0.6641 NPC301943
Remote Similarity 0.6615 NPC70624
Remote Similarity 0.6591 NPC31786
Remote Similarity 0.6565 NPC188895
Remote Similarity 0.6538 NPC118343
Remote Similarity 0.6538 NPC325497
Remote Similarity 0.6497 NPC259678
Remote Similarity 0.6494 NPC43477
Remote Similarity 0.6493 NPC119271
Remote Similarity 0.6489 NPC42211
Remote Similarity 0.6444 NPC56493
Remote Similarity 0.6433 NPC315631
Remote Similarity 0.6429 NPC242933
Remote Similarity 0.6418 NPC269457
Remote Similarity 0.6397 NPC474364
Remote Similarity 0.6397 NPC10251
Remote Similarity 0.6397 NPC469636
Remote Similarity 0.6397 NPC85493
Remote Similarity 0.6397 NPC17417
Remote Similarity 0.6391 NPC60679
Remote Similarity 0.6391 NPC89886
Remote Similarity 0.6371 NPC318107
Remote Similarity 0.6364 NPC27904
Remote Similarity 0.6352 NPC315829
Remote Similarity 0.6351 NPC307437
Remote Similarity 0.6351 NPC58827
Remote Similarity 0.6351 NPC72473
Remote Similarity 0.635 NPC251854
Remote Similarity 0.635 NPC214067
Remote Similarity 0.635 NPC93084
Remote Similarity 0.635 NPC174099
Remote Similarity 0.635 NPC196246
Remote Similarity 0.6345 NPC26285
Remote Similarity 0.6344 NPC38961
Remote Similarity 0.6343 NPC38262
Remote Similarity 0.6324 NPC172170
Remote Similarity 0.6316 NPC45613
Remote Similarity 0.631 NPC182131
Remote Similarity 0.6304 NPC260818
Remote Similarity 0.6304 NPC305912
Remote Similarity 0.6304 NPC1082
Remote Similarity 0.6296 NPC209632
Remote Similarity 0.6284 NPC250476
Remote Similarity 0.6279 NPC261181
Remote Similarity 0.6277 NPC265407
Remote Similarity 0.6277 NPC83628
Remote Similarity 0.6272 NPC470971
Remote Similarity 0.6267 NPC477432
Remote Similarity 0.6266 NPC282578
Remote Similarity 0.6259 NPC270699
Remote Similarity 0.6259 NPC82899
Remote Similarity 0.6259 NPC321852
Remote Similarity 0.625 NPC30594
Remote Similarity 0.625 NPC37622
Remote Similarity 0.6242 NPC301702
Remote Similarity 0.6228 NPC475983
Remote Similarity 0.6228 NPC199737
Remote Similarity 0.6226 NPC472242
Remote Similarity 0.6222 NPC114594
Remote Similarity 0.622 NPC173443
Remote Similarity 0.6216 NPC470343
Remote Similarity 0.6216 NPC472244
Remote Similarity 0.6215 NPC282103
Remote Similarity 0.6214 NPC161611
Remote Similarity 0.6211 NPC85661
Remote Similarity 0.6194 NPC43218
Remote Similarity 0.6187 NPC474157
Remote Similarity 0.6187 NPC210089
Remote Similarity 0.6187 NPC476003
Remote Similarity 0.6185 NPC84347
Remote Similarity 0.6183 NPC61944
Remote Similarity 0.6172 NPC62765
Remote Similarity 0.617 NPC322735
Remote Similarity 0.617 NPC57051
Remote Similarity 0.617 NPC474363
Remote Similarity 0.617 NPC307651
Remote Similarity 0.617 NPC153053
Remote Similarity 0.6168 NPC93653
Remote Similarity 0.6159 NPC269023
Remote Similarity 0.6159 NPC99846
Remote Similarity 0.6158 NPC46679
Remote Similarity 0.6146 NPC61731
Remote Similarity 0.6146 NPC186569
Remote Similarity 0.6144 NPC130655
Remote Similarity 0.6143 NPC474314
Remote Similarity 0.6138 NPC321869
Remote Similarity 0.6136 NPC253423
Remote Similarity 0.6127 NPC210092
Remote Similarity 0.6127 NPC329190
Remote Similarity 0.6126 NPC171882
Remote Similarity 0.6126 NPC121510
Remote Similarity 0.6122 NPC39818
Remote Similarity 0.6118 NPC314861
Remote Similarity 0.6118 NPC231382
Remote Similarity 0.6115 NPC472243
Remote Similarity 0.6101 NPC308197
Remote Similarity 0.6099 NPC474176
Remote Similarity 0.6099 NPC272524
Remote Similarity 0.6099 NPC128368
Remote Similarity 0.609 NPC287358
Remote Similarity 0.609 NPC229242
Remote Similarity 0.6087 NPC478039
Remote Similarity 0.6087 NPC470023
Remote Similarity 0.6084 NPC149691
Remote Similarity 0.6082 NPC124658
Remote Similarity 0.6082 NPC227361
Remote Similarity 0.608 NPC475685
Remote Similarity 0.6074 NPC241392
Remote Similarity 0.6071 NPC167504
Remote Similarity 0.6063 NPC89377
Remote Similarity 0.6057 NPC9475
Remote Similarity 0.6056 NPC308744
Remote Similarity 0.6054 NPC470021
Remote Similarity 0.6053 NPC314431
Remote Similarity 0.6053 NPC280807
Remote Similarity 0.6051 NPC290227
Remote Similarity 0.6047 NPC471778
Remote Similarity 0.6045 NPC323726
Remote Similarity 0.6045 NPC228435
Remote Similarity 0.6045 NPC217621
Remote Similarity 0.604 NPC317758
Remote Similarity 0.6038 NPC472241
Remote Similarity 0.6037 NPC314223
Remote Similarity 0.6031 NPC91234
Remote Similarity 0.6028 NPC79496
Remote Similarity 0.6028 NPC158282
Remote Similarity 0.6026 NPC159589
Remote Similarity 0.6024 NPC161827
Remote Similarity 0.602 NPC240684
Remote Similarity 0.6014 NPC474685
Remote Similarity 0.6014 NPC81808
Remote Similarity 0.6012 NPC474814
Remote Similarity 0.6012 NPC112336
Remote Similarity 0.6 NPC189116
Remote Similarity 0.6 NPC282895
Remote Similarity 0.5988 NPC470894
Remote Similarity 0.5978 NPC471742
Remote Similarity 0.5974 NPC313466
Remote Similarity 0.5972 NPC220540
Remote Similarity 0.5972 NPC188907
Remote Similarity 0.5971 NPC44836
Remote Similarity 0.5969 NPC220893
Remote Similarity 0.596 NPC322433
Remote Similarity 0.5957 NPC243355
Remote Similarity 0.5957 NPC329358
Remote Similarity 0.5956 NPC284477
Remote Similarity 0.5956 NPC304873
Remote Similarity 0.5956 NPC25458
Remote Similarity 0.5948 NPC194562
Remote Similarity 0.5944 NPC322621
Remote Similarity 0.5944 NPC237366
Remote Similarity 0.5942 NPC476198
Remote Similarity 0.5941 NPC257763
Remote Similarity 0.5932 NPC256268
Remote Similarity 0.5931 NPC131192
Remote Similarity 0.5931 NPC128825
Remote Similarity 0.593 NPC256422
Remote Similarity 0.5924 NPC196708
Remote Similarity 0.5918 NPC226143
Remote Similarity 0.5917 NPC97380
Remote Similarity 0.5917 NPC243673
Remote Similarity 0.5917 NPC63210
Remote Similarity 0.5917 NPC148468
Remote Similarity 0.5917 NPC310403
Remote Similarity 0.5917 NPC263709

Drug Structure

External Identifiers

TTD   DIB008151
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   222067
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  226.02
ALogP  1.3314
MLogP  1.46
XLogP  2.128
HDA  2
HBD  0
Rotatable Bonds  7
TPSA  112.58
RO5 Violation  0