Drug Information

Drug ID:  NPD657
Drug Name:  Diatrizoate Sodium
Molecular Formula:  C11H9I3N2O4.Na
Canonical SMILES:  [O-]C(=Nc1c(I)c(N=C(O)C)c(c(c1I)C(=O)O)I)C.[Na+]
Standard InCHI:  InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1
Standard InCHIKey:  ZEYOIOAKZLALAP-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD657

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 0.8992 NPC315224
Intermediate Similarity 0.7786 NPC205946
Intermediate Similarity 0.7656 NPC229353
Intermediate Similarity 0.7483 NPC323798
Intermediate Similarity 0.7133 NPC181527
Intermediate Similarity 0.7027 NPC259678
Intermediate Similarity 0.7015 NPC150323
Intermediate Similarity 0.7015 NPC130931
Intermediate Similarity 0.7 NPC314098
Remote Similarity 0.6944 NPC159722
Remote Similarity 0.6867 NPC315829
Remote Similarity 0.6853 NPC253476
Remote Similarity 0.6835 NPC314278
Remote Similarity 0.6752 NPC27904
Remote Similarity 0.6712 NPC316574
Remote Similarity 0.6691 NPC226794
Remote Similarity 0.6622 NPC314252
Remote Similarity 0.6622 NPC181526
Remote Similarity 0.6604 NPC475983
Remote Similarity 0.6579 NPC478039
Remote Similarity 0.6577 NPC43477
Remote Similarity 0.6571 NPC317758
Remote Similarity 0.651 NPC242933
Remote Similarity 0.651 NPC472243
Remote Similarity 0.6506 NPC315631
Remote Similarity 0.6503 NPC122235
Remote Similarity 0.646 NPC189116
Remote Similarity 0.6424 NPC472241
Remote Similarity 0.6405 NPC472242
Remote Similarity 0.6376 NPC287358
Remote Similarity 0.6369 NPC256268
Remote Similarity 0.6351 NPC173295
Remote Similarity 0.6349 NPC253423
Remote Similarity 0.6333 NPC319645
Remote Similarity 0.6331 NPC319950
Remote Similarity 0.631 NPC219848
Remote Similarity 0.6299 NPC229242
Remote Similarity 0.6296 NPC199737
Remote Similarity 0.628 NPC182131
Remote Similarity 0.6276 NPC150863
Remote Similarity 0.627 NPC61944
Remote Similarity 0.6268 NPC2982
Remote Similarity 0.6267 NPC43218
Remote Similarity 0.626 NPC62765
Remote Similarity 0.6257 NPC243058
Remote Similarity 0.625 NPC217621
Remote Similarity 0.625 NPC12730
Remote Similarity 0.6242 NPC241392
Remote Similarity 0.6235 NPC475685
Remote Similarity 0.6234 NPC314186
Remote Similarity 0.6221 NPC203635
Remote Similarity 0.6207 NPC307437
Remote Similarity 0.6207 NPC58827
Remote Similarity 0.6207 NPC72473
Remote Similarity 0.6197 NPC27581
Remote Similarity 0.619 NPC316746
Remote Similarity 0.6185 NPC132751
Remote Similarity 0.6181 NPC4974
Remote Similarity 0.6181 NPC472244
Remote Similarity 0.6181 NPC474926
Remote Similarity 0.6181 NPC470343
Remote Similarity 0.6178 NPC237649
Remote Similarity 0.6178 NPC300596
Remote Similarity 0.6165 NPC37584
Remote Similarity 0.6154 NPC25458
Remote Similarity 0.6154 NPC304873
Remote Similarity 0.6154 NPC284477
Remote Similarity 0.6149 NPC288854
Remote Similarity 0.6149 NPC90415
Remote Similarity 0.6144 NPC316202
Remote Similarity 0.6135 NPC322644
Remote Similarity 0.6127 NPC56634
Remote Similarity 0.6127 NPC471742
Remote Similarity 0.6124 NPC228435
Remote Similarity 0.6122 NPC314431
Remote Similarity 0.6122 NPC477432
Remote Similarity 0.6122 NPC280807
Remote Similarity 0.6122 NPC472245
Remote Similarity 0.6121 NPC471130
Remote Similarity 0.6115 NPC147957
Remote Similarity 0.6108 NPC471778
Remote Similarity 0.6107 NPC178681
Remote Similarity 0.6107 NPC164859
Remote Similarity 0.6104 NPC301702
Remote Similarity 0.6098 NPC88970
Remote Similarity 0.6077 NPC282895
Remote Similarity 0.6071 NPC112336
Remote Similarity 0.6071 NPC474814
Remote Similarity 0.6065 NPC314287
Remote Similarity 0.604 NPC313466
Remote Similarity 0.6028 NPC142638
Remote Similarity 0.6028 NPC317784
Remote Similarity 0.6023 NPC473815
Remote Similarity 0.6015 NPC105899
Remote Similarity 0.6011 NPC70340
Remote Similarity 0.6 NPC303225
Remote Similarity 0.6 NPC85493
Remote Similarity 0.5988 NPC41717
Remote Similarity 0.5985 NPC255676
Remote Similarity 0.5985 NPC471317
Remote Similarity 0.5984 NPC261181
Remote Similarity 0.5972 NPC142577
Remote Similarity 0.5971 NPC470550
Remote Similarity 0.5971 NPC205652
Remote Similarity 0.5967 NPC108847
Remote Similarity 0.5965 NPC8467
Remote Similarity 0.5965 NPC471743
Remote Similarity 0.5948 NPC122553
Remote Similarity 0.5946 NPC101372
Remote Similarity 0.5946 NPC296712
Remote Similarity 0.5942 NPC474584
Remote Similarity 0.5938 NPC130398
Remote Similarity 0.5935 NPC314113
Remote Similarity 0.5935 NPC85443
Remote Similarity 0.5935 NPC318107
Remote Similarity 0.593 NPC9475
Remote Similarity 0.5929 NPC222982
Remote Similarity 0.5926 NPC76327
Remote Similarity 0.5926 NPC249811
Remote Similarity 0.5915 NPC211525
Remote Similarity 0.5915 NPC153694
Remote Similarity 0.5912 NPC254798
Remote Similarity 0.5912 NPC260818
Remote Similarity 0.5909 NPC471316
Remote Similarity 0.5906 NPC478147
Remote Similarity 0.5906 NPC325651
Remote Similarity 0.5906 NPC95412
Remote Similarity 0.5906 NPC475594
Remote Similarity 0.5899 NPC309808
Remote Similarity 0.5896 NPC474815
Remote Similarity 0.5896 NPC476198
Remote Similarity 0.5894 NPC244866
Remote Similarity 0.5893 NPC314861
Remote Similarity 0.5891 NPC3371
Remote Similarity 0.5886 NPC470317
Remote Similarity 0.5882 NPC83241
Remote Similarity 0.5878 NPC203925
Remote Similarity 0.5878 NPC210950
Remote Similarity 0.5878 NPC199738
Remote Similarity 0.5876 NPC194040
Remote Similarity 0.5874 NPC239697
Remote Similarity 0.5873 NPC78154
Remote Similarity 0.5872 NPC475607
Remote Similarity 0.587 NPC321852
Remote Similarity 0.587 NPC329011
Remote Similarity 0.5865 NPC202613
Remote Similarity 0.5862 NPC474862
Remote Similarity 0.586 NPC478040
Remote Similarity 0.5852 NPC327481
Remote Similarity 0.5852 NPC315934
Remote Similarity 0.5852 NPC477392
Remote Similarity 0.5849 NPC470579
Remote Similarity 0.5846 NPC249912
Remote Similarity 0.5846 NPC92754
Remote Similarity 0.5846 NPC276775
Remote Similarity 0.5839 NPC144691
Remote Similarity 0.5839 NPC259098
Remote Similarity 0.5839 NPC197680
Remote Similarity 0.5838 NPC474081
Remote Similarity 0.5833 NPC478015
Remote Similarity 0.5833 NPC190663
Remote Similarity 0.5833 NPC478014
Remote Similarity 0.5833 NPC80150
Remote Similarity 0.5833 NPC478016
Remote Similarity 0.5819 NPC477391
Remote Similarity 0.5816 NPC197470
Remote Similarity 0.5816 NPC160179
Remote Similarity 0.5811 NPC322433
Remote Similarity 0.581 NPC183805
Remote Similarity 0.5809 NPC172170
Remote Similarity 0.5805 NPC67659
Remote Similarity 0.5802 NPC35448
Remote Similarity 0.5802 NPC78701
Remote Similarity 0.5802 NPC225060
Remote Similarity 0.58 NPC226662
Remote Similarity 0.58 NPC194562
Remote Similarity 0.5799 NPC278887
Remote Similarity 0.5797 NPC476003
Remote Similarity 0.5797 NPC319579
Remote Similarity 0.5789 NPC318154
Remote Similarity 0.5786 NPC153053
Remote Similarity 0.5783 NPC97380
Remote Similarity 0.5783 NPC310403
Remote Similarity 0.5783 NPC263709
Remote Similarity 0.5783 NPC63210
Remote Similarity 0.5783 NPC148468
Remote Similarity 0.5783 NPC243673
Remote Similarity 0.5781 NPC323164
Remote Similarity 0.578 NPC84347
Remote Similarity 0.5778 NPC313293
Remote Similarity 0.5772 NPC476353
Remote Similarity 0.5766 NPC318327
Remote Similarity 0.5765 NPC470971
Remote Similarity 0.5758 NPC325497
Remote Similarity 0.5758 NPC146351
Remote Similarity 0.5755 NPC66208
Remote Similarity 0.5753 NPC160493
Remote Similarity 0.5749 NPC231862
Remote Similarity 0.5746 NPC474365
Remote Similarity 0.5746 NPC301943

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  612.76
ALogP  3.1993
MLogP  1.68
XLogP  3.601
HDA  6
HBD  2
Rotatable Bonds  11
TPSA  105.31
RO5 Violation  0