Drug Information

Drug ID:  NPD656
Drug Name:  Iothalamate Meglumine
Molecular Formula:  C11H9I3N2O4.C7H17NO5
Canonical SMILES:  CN=C(c1c(I)c(N=C(O)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/C11H9I3N2O4.C7H17NO5/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,18)(H,16,17)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
Standard InCHIKey:  VLHUSFYMPUDOEL-WZTVWXICSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD656

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 0.8309 NPC315224
Intermediate Similarity 0.7556 NPC205946
Intermediate Similarity 0.7424 NPC229353
Intermediate Similarity 0.7279 NPC323798
Intermediate Similarity 0.7067 NPC259678
Remote Similarity 0.6954 NPC478039
Remote Similarity 0.6939 NPC181527
Remote Similarity 0.6923 NPC314098
Remote Similarity 0.6899 NPC27904
Remote Similarity 0.6812 NPC130931
Remote Similarity 0.6812 NPC150323
Remote Similarity 0.6781 NPC253476
Remote Similarity 0.6757 NPC159722
Remote Similarity 0.675 NPC475983
Remote Similarity 0.6688 NPC315829
Remote Similarity 0.6667 NPC314252
Remote Similarity 0.6667 NPC472243
Remote Similarity 0.6647 NPC471742
Remote Similarity 0.6647 NPC315631
Remote Similarity 0.6643 NPC314278
Remote Similarity 0.662 NPC317758
Remote Similarity 0.6579 NPC472241
Remote Similarity 0.6562 NPC228435
Remote Similarity 0.6558 NPC472242
Remote Similarity 0.6533 NPC316574
Remote Similarity 0.6513 NPC43477
Remote Similarity 0.6512 NPC132751
Remote Similarity 0.6503 NPC226794
Remote Similarity 0.6503 NPC189116
Remote Similarity 0.6474 NPC288854
Remote Similarity 0.6447 NPC181526
Remote Similarity 0.6438 NPC150863
Remote Similarity 0.6412 NPC256268
Remote Similarity 0.6387 NPC314186
Remote Similarity 0.6353 NPC219848
Remote Similarity 0.6345 NPC4974
Remote Similarity 0.6345 NPC474926
Remote Similarity 0.634 NPC242933
Remote Similarity 0.6328 NPC70340
Remote Similarity 0.6327 NPC122235
Remote Similarity 0.6316 NPC287358
Remote Similarity 0.6301 NPC243058
Remote Similarity 0.6291 NPC173295
Remote Similarity 0.6284 NPC472245
Remote Similarity 0.6284 NPC314431
Remote Similarity 0.6284 NPC280807
Remote Similarity 0.6275 NPC319645
Remote Similarity 0.6268 NPC319950
Remote Similarity 0.6264 NPC203635
Remote Similarity 0.6242 NPC316746
Remote Similarity 0.6242 NPC199737
Remote Similarity 0.6233 NPC472244
Remote Similarity 0.6233 NPC470343
Remote Similarity 0.6226 NPC300596
Remote Similarity 0.6226 NPC237649
Remote Similarity 0.6222 NPC37584
Remote Similarity 0.6212 NPC284477
Remote Similarity 0.6207 NPC470317
Remote Similarity 0.6199 NPC471743
Remote Similarity 0.6194 NPC316202
Remote Similarity 0.6193 NPC90415
Remote Similarity 0.6188 NPC241392
Remote Similarity 0.6188 NPC108847
Remote Similarity 0.6183 NPC217621
Remote Similarity 0.6183 NPC12730
Remote Similarity 0.6182 NPC322644
Remote Similarity 0.617 NPC147957
Remote Similarity 0.6168 NPC471130
Remote Similarity 0.6165 NPC471317
Remote Similarity 0.6163 NPC9475
Remote Similarity 0.6154 NPC253423
Remote Similarity 0.6149 NPC72473
Remote Similarity 0.6149 NPC307437
Remote Similarity 0.6149 NPC58827
Remote Similarity 0.6145 NPC88970
Remote Similarity 0.614 NPC303225
Remote Similarity 0.614 NPC95412
Remote Similarity 0.6138 NPC27581
Remote Similarity 0.6131 NPC182131
Remote Similarity 0.6131 NPC41717
Remote Similarity 0.6115 NPC314287
Remote Similarity 0.6111 NPC190663
Remote Similarity 0.6107 NPC296712
Remote Similarity 0.6107 NPC229242
Remote Similarity 0.6107 NPC101372
Remote Similarity 0.6105 NPC84347
Remote Similarity 0.6104 NPC43218
Remote Similarity 0.6101 NPC470579
Remote Similarity 0.6092 NPC475685
Remote Similarity 0.609 NPC304873
Remote Similarity 0.609 NPC25458
Remote Similarity 0.6089 NPC313293
Remote Similarity 0.608 NPC315934
Remote Similarity 0.608 NPC477392
Remote Similarity 0.6077 NPC3371
Remote Similarity 0.6077 NPC61944
Remote Similarity 0.6069 NPC56634
Remote Similarity 0.6067 NPC478147
Remote Similarity 0.6065 NPC471316
Remote Similarity 0.6063 NPC62765
Remote Similarity 0.6062 NPC254798
Remote Similarity 0.6061 NPC211525
Remote Similarity 0.6061 NPC153694
Remote Similarity 0.6059 NPC471778
Remote Similarity 0.6045 NPC178681
Remote Similarity 0.6045 NPC477391
Remote Similarity 0.6045 NPC164859
Remote Similarity 0.6045 NPC202613
Remote Similarity 0.604 NPC199738
Remote Similarity 0.604 NPC210950
Remote Similarity 0.604 NPC476353
Remote Similarity 0.6036 NPC278887
Remote Similarity 0.6034 NPC474815
Remote Similarity 0.6028 NPC205652
Remote Similarity 0.6028 NPC470550
Remote Similarity 0.6027 NPC160493
Remote Similarity 0.6023 NPC83241
Remote Similarity 0.6023 NPC112336
Remote Similarity 0.6023 NPC474814
Remote Similarity 0.6013 NPC478040
Remote Similarity 0.6012 NPC8467
Remote Similarity 0.6011 NPC194040
Remote Similarity 0.6 NPC236795
Remote Similarity 0.6 NPC474584
Remote Similarity 0.6 NPC478016
Remote Similarity 0.6 NPC80150
Remote Similarity 0.6 NPC478014
Remote Similarity 0.6 NPC478015
Remote Similarity 0.5988 NPC191310
Remote Similarity 0.5987 NPC313466
Remote Similarity 0.5987 NPC85443
Remote Similarity 0.5986 NPC2982
Remote Similarity 0.5978 NPC473815
Remote Similarity 0.5972 NPC317784
Remote Similarity 0.5972 NPC142638
Remote Similarity 0.597 NPC318154
Remote Similarity 0.5966 NPC475962
Remote Similarity 0.596 NPC325651
Remote Similarity 0.596 NPC477432
Remote Similarity 0.5956 NPC105899
Remote Similarity 0.5952 NPC35510
Remote Similarity 0.5952 NPC476231
Remote Similarity 0.5952 NPC253667
Remote Similarity 0.5949 NPC301702
Remote Similarity 0.5949 NPC13696
Remote Similarity 0.5948 NPC328070
Remote Similarity 0.5948 NPC244866
Remote Similarity 0.5944 NPC183805
Remote Similarity 0.5944 NPC83718
Remote Similarity 0.5943 NPC67659
Remote Similarity 0.5942 NPC318327
Remote Similarity 0.5941 NPC314861
Remote Similarity 0.5929 NPC329011
Remote Similarity 0.5929 NPC66208
Remote Similarity 0.5928 NPC63210
Remote Similarity 0.5928 NPC97380
Remote Similarity 0.5928 NPC243673
Remote Similarity 0.5928 NPC471741
Remote Similarity 0.5928 NPC310403
Remote Similarity 0.5928 NPC148468
Remote Similarity 0.5928 NPC263709
Remote Similarity 0.5926 NPC255676
Remote Similarity 0.5918 NPC142577
Remote Similarity 0.5918 NPC474862
Remote Similarity 0.5915 NPC476357
Remote Similarity 0.5915 NPC306740
Remote Similarity 0.5914 NPC317727
Remote Similarity 0.5914 NPC280714
Remote Similarity 0.5912 NPC327481
Remote Similarity 0.5909 NPC91615
Remote Similarity 0.5897 NPC473055
Remote Similarity 0.5897 NPC122553
Remote Similarity 0.5897 NPC473052
Remote Similarity 0.5896 NPC282895
Remote Similarity 0.5894 NPC197680
Remote Similarity 0.5894 NPC259098
Remote Similarity 0.5889 NPC278434
Remote Similarity 0.5886 NPC314113
Remote Similarity 0.5874 NPC197470
Remote Similarity 0.587 NPC249811
Remote Similarity 0.5862 NPC310467
Remote Similarity 0.5862 NPC474890
Remote Similarity 0.5862 NPC248862
Remote Similarity 0.5862 NPC273282
Remote Similarity 0.5862 NPC475594
Remote Similarity 0.5862 NPC161943
Remote Similarity 0.586 NPC322526
Remote Similarity 0.586 NPC153007
Remote Similarity 0.5857 NPC319579
Remote Similarity 0.5845 NPC309808
Remote Similarity 0.5845 NPC211421
Remote Similarity 0.5843 NPC114808
Remote Similarity 0.5842 NPC314648
Remote Similarity 0.5839 NPC476198
Remote Similarity 0.5833 NPC158157
Remote Similarity 0.5833 NPC103250
Remote Similarity 0.5833 NPC122542
Remote Similarity 0.5829 NPC475607
Remote Similarity 0.5827 NPC85493
Remote Similarity 0.5827 NPC198747

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  613.77
ALogP  3.6332
MLogP  1.68
XLogP  3.379
HDA  6
HBD  3
Rotatable Bonds  11
TPSA  102.48
RO5 Violation  0