Drug Information

Drug ID:  NPD697
Drug Name:  Meglumine Metrizoate
Molecular Formula:  C12H11I3N2O4.C7H17NO5
Canonical SMILES:  CC(=Nc1c(I)c(N(C(=O)C)C)c(c(c1I)C(=O)O)I)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
Standard InCHI:  InChI=1S/C12H11I3N2O4.C7H17NO5/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-3H3,(H,16,18)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
Standard InCHIKey:  TXKOGNLDVKUFSI-WZTVWXICSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD697

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 1.0 NPC315224
Intermediate Similarity 0.731 NPC314098
Intermediate Similarity 0.7143 NPC27904
Intermediate Similarity 0.7083 NPC205946
Intermediate Similarity 0.7047 NPC253476
Remote Similarity 0.695 NPC229353
Remote Similarity 0.6928 NPC242933
Remote Similarity 0.6883 NPC43477
Remote Similarity 0.6879 NPC478039
Remote Similarity 0.6859 NPC323798
Remote Similarity 0.6848 NPC189116
Remote Similarity 0.6818 NPC472243
Remote Similarity 0.6766 NPC182131
Remote Similarity 0.6707 NPC471130
Remote Similarity 0.6688 NPC287358
Remote Similarity 0.6687 NPC88970
Remote Similarity 0.6687 NPC199737
Remote Similarity 0.6624 NPC472241
Remote Similarity 0.6604 NPC472242
Remote Similarity 0.66 NPC150863
Remote Similarity 0.6562 NPC259678
Remote Similarity 0.6558 NPC173295
Remote Similarity 0.6541 NPC314186
Remote Similarity 0.6538 NPC181527
Remote Similarity 0.651 NPC472244
Remote Similarity 0.651 NPC470343
Remote Similarity 0.6497 NPC471742
Remote Similarity 0.648 NPC473815
Remote Similarity 0.6474 NPC122553
Remote Similarity 0.6457 NPC256268
Remote Similarity 0.6453 NPC112336
Remote Similarity 0.6453 NPC474814
Remote Similarity 0.6447 NPC314431
Remote Similarity 0.6447 NPC280807
Remote Similarity 0.6447 NPC472245
Remote Similarity 0.642 NPC475685
Remote Similarity 0.64 NPC219848
Remote Similarity 0.64 NPC14849
Remote Similarity 0.6395 NPC471778
Remote Similarity 0.6395 NPC150323
Remote Similarity 0.6395 NPC130931
Remote Similarity 0.6392 NPC315051
Remote Similarity 0.6379 NPC248862
Remote Similarity 0.6379 NPC475594
Remote Similarity 0.6369 NPC159722
Remote Similarity 0.6358 NPC250476
Remote Similarity 0.6348 NPC243058
Remote Similarity 0.6343 NPC471743
Remote Similarity 0.6343 NPC475607
Remote Similarity 0.6319 NPC254798
Remote Similarity 0.6319 NPC315829
Remote Similarity 0.6313 NPC203635
Remote Similarity 0.6307 NPC474081
Remote Similarity 0.6299 NPC231382
Remote Similarity 0.629 NPC316282
Remote Similarity 0.6286 NPC470548
Remote Similarity 0.6286 NPC328611
Remote Similarity 0.628 NPC300596
Remote Similarity 0.628 NPC237649
Remote Similarity 0.6279 NPC41717
Remote Similarity 0.6273 NPC308197
Remote Similarity 0.6271 NPC474815
Remote Similarity 0.6271 NPC147298
Remote Similarity 0.6271 NPC131450
Remote Similarity 0.6271 NPC182057
Remote Similarity 0.6257 NPC470317
Remote Similarity 0.625 NPC322433
Remote Similarity 0.625 NPC314278
Remote Similarity 0.6243 NPC90415
Remote Similarity 0.6242 NPC144691
Remote Similarity 0.6235 NPC322644
Remote Similarity 0.6226 NPC319645
Remote Similarity 0.6199 NPC475983
Remote Similarity 0.6188 NPC311282
Remote Similarity 0.618 NPC474041
Remote Similarity 0.618 NPC475761
Remote Similarity 0.6175 NPC183805
Remote Similarity 0.6173 NPC478040
Remote Similarity 0.6164 NPC316574
Remote Similarity 0.6141 NPC471196
Remote Similarity 0.6141 NPC313293
Remote Similarity 0.6141 NPC471195
Remote Similarity 0.6139 NPC300299
Remote Similarity 0.6131 NPC471132
Remote Similarity 0.6125 NPC238412
Remote Similarity 0.6118 NPC226794
Remote Similarity 0.6111 NPC270301
Remote Similarity 0.6108 NPC92803
Remote Similarity 0.6105 NPC476231
Remote Similarity 0.6102 NPC303225
Remote Similarity 0.6087 NPC314252
Remote Similarity 0.6087 NPC181526
Remote Similarity 0.6087 NPC18890
Remote Similarity 0.6084 NPC242000
Remote Similarity 0.6082 NPC154478
Remote Similarity 0.608 NPC318183
Remote Similarity 0.608 NPC355
Remote Similarity 0.6076 NPC184437
Remote Similarity 0.6065 NPC469666
Remote Similarity 0.6064 NPC472540
Remote Similarity 0.6064 NPC470787
Remote Similarity 0.6064 NPC472539
Remote Similarity 0.6061 NPC146370
Remote Similarity 0.6059 NPC84317
Remote Similarity 0.6051 NPC207428
Remote Similarity 0.6049 NPC85443
Remote Similarity 0.6034 NPC471124
Remote Similarity 0.6034 NPC315631
Remote Similarity 0.6032 NPC472542
Remote Similarity 0.6032 NPC472541
Remote Similarity 0.6027 NPC57051
Remote Similarity 0.6026 NPC56634
Remote Similarity 0.6013 NPC317758
Remote Similarity 0.6012 NPC253667
Remote Similarity 0.6012 NPC35510
Remote Similarity 0.599 NPC471944
Remote Similarity 0.5989 NPC292265
Remote Similarity 0.5988 NPC36495
Remote Similarity 0.5988 NPC471122
Remote Similarity 0.5978 NPC150308
Remote Similarity 0.5978 NPC194040
Remote Similarity 0.5978 NPC129624
Remote Similarity 0.5977 NPC204867
Remote Similarity 0.5977 NPC139506
Remote Similarity 0.5977 NPC292143
Remote Similarity 0.5975 NPC316104
Remote Similarity 0.5975 NPC162417
Remote Similarity 0.5966 NPC470971
Remote Similarity 0.5964 NPC324445
Remote Similarity 0.5962 NPC122235
Remote Similarity 0.5957 NPC45850
Remote Similarity 0.5949 NPC476687
Remote Similarity 0.5949 NPC476685
Remote Similarity 0.5949 NPC476689
Remote Similarity 0.5946 NPC278434
Remote Similarity 0.5939 NPC81026
Remote Similarity 0.593 NPC211525
Remote Similarity 0.593 NPC153694
Remote Similarity 0.5928 NPC13470
Remote Similarity 0.5928 NPC295548
Remote Similarity 0.5926 NPC83214
Remote Similarity 0.5926 NPC114310
Remote Similarity 0.5924 NPC322621
Remote Similarity 0.5924 NPC226662
Remote Similarity 0.5924 NPC194562
Remote Similarity 0.592 NPC289776
Remote Similarity 0.592 NPC191863
Remote Similarity 0.592 NPC133470
Remote Similarity 0.5918 NPC35850
Remote Similarity 0.5918 NPC276949
Remote Similarity 0.5917 NPC314223
Remote Similarity 0.5915 NPC476198
Remote Similarity 0.5912 NPC67659
Remote Similarity 0.5896 NPC301163
Remote Similarity 0.5894 NPC319950
Remote Similarity 0.5894 NPC226143
Remote Similarity 0.5894 NPC291962
Remote Similarity 0.5894 NPC177684
Remote Similarity 0.589 NPC204156
Remote Similarity 0.5889 NPC84347
Remote Similarity 0.5886 NPC313757
Remote Similarity 0.5882 NPC39431
Remote Similarity 0.5879 NPC266741
Remote Similarity 0.5878 NPC33742
Remote Similarity 0.5871 NPC474926
Remote Similarity 0.587 NPC207851
Remote Similarity 0.5867 NPC225400
Remote Similarity 0.5862 NPC201424
Remote Similarity 0.5862 NPC315368
Remote Similarity 0.5858 NPC241392
Remote Similarity 0.5855 NPC161956
Remote Similarity 0.5855 NPC27833
Remote Similarity 0.5855 NPC112373
Remote Similarity 0.5855 NPC258531
Remote Similarity 0.5847 NPC116096
Remote Similarity 0.5838 NPC282103
Remote Similarity 0.5838 NPC470786
Remote Similarity 0.5838 NPC472538
Remote Similarity 0.5838 NPC471155
Remote Similarity 0.5829 NPC472117
Remote Similarity 0.5823 NPC187231
Remote Similarity 0.5821 NPC471741
Remote Similarity 0.5819 NPC472114
Remote Similarity 0.5819 NPC472115
Remote Similarity 0.5819 NPC278887
Remote Similarity 0.5817 NPC257490
Remote Similarity 0.5816 NPC314648
Remote Similarity 0.581 NPC302647
Remote Similarity 0.5808 NPC270241
Remote Similarity 0.5808 NPC311658
Remote Similarity 0.5805 NPC148468
Remote Similarity 0.5805 NPC243673
Remote Similarity 0.5805 NPC97380
Remote Similarity 0.5805 NPC63210
Remote Similarity 0.5805 NPC263709
Remote Similarity 0.5805 NPC310403
Remote Similarity 0.5796 NPC307437
Remote Similarity 0.5796 NPC72473
Remote Similarity 0.5796 NPC58827
Remote Similarity 0.5793 NPC207554

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  627.79
ALogP  3.4262
MLogP  1.79
XLogP  3.156
HDA  6
HBD  2
Rotatable Bonds  12
TPSA  90.2
RO5 Violation  0