Drug Information

Drug ID:  NPD9692
Drug Name:  Acetrizoate Sodium
Molecular Formula:  C9H6I3NO3.Na.H2O
Canonical SMILES:  [O-]C(=Nc1c(I)cc(c(c1I)C(=O)O)I)C.O.[Na+]
Standard InCHI:  InChI=1S/C9H6I3NO3.Na.H2O/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16;;/h2H,1H3,(H,13,14)(H,15,16);;1H2/q;+1;/p-1
Standard InCHIKey:  XFFKZMNPQFASBU-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9692

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 0.843 NPC229353
Intermediate Similarity 0.84 NPC205946
Intermediate Similarity 0.8195 NPC315224
Intermediate Similarity 0.7899 NPC323798
Intermediate Similarity 0.7717 NPC130931
Intermediate Similarity 0.7717 NPC150323
Intermediate Similarity 0.7537 NPC314098
Intermediate Similarity 0.741 NPC181527
Intermediate Similarity 0.7372 NPC253476
Intermediate Similarity 0.7368 NPC314278
Intermediate Similarity 0.7338 NPC316574
Intermediate Similarity 0.7338 NPC159722
Intermediate Similarity 0.7292 NPC259678
Intermediate Similarity 0.7241 NPC315829
Intermediate Similarity 0.7234 NPC314252
Intermediate Similarity 0.7234 NPC181526
Intermediate Similarity 0.7218 NPC226794
Intermediate Similarity 0.7105 NPC27904
Intermediate Similarity 0.709 NPC317758
Intermediate Similarity 0.7007 NPC122235
Remote Similarity 0.6993 NPC242933
Remote Similarity 0.6983 NPC62765
Remote Similarity 0.6948 NPC475983
Remote Similarity 0.6944 NPC43477
Remote Similarity 0.6917 NPC253423
Remote Similarity 0.6875 NPC472243
Remote Similarity 0.686 NPC229242
Remote Similarity 0.6853 NPC43218
Remote Similarity 0.6833 NPC61944
Remote Similarity 0.6831 NPC173295
Remote Similarity 0.6824 NPC478039
Remote Similarity 0.6803 NPC12730
Remote Similarity 0.6803 NPC217621
Remote Similarity 0.6781 NPC472241
Remote Similarity 0.6774 NPC178681
Remote Similarity 0.6728 NPC315631
Remote Similarity 0.6716 NPC319950
Remote Similarity 0.6694 NPC25458
Remote Similarity 0.6694 NPC304873
Remote Similarity 0.669 NPC319645
Remote Similarity 0.6688 NPC189116
Remote Similarity 0.6667 NPC301702
Remote Similarity 0.6667 NPC316746
Remote Similarity 0.6667 NPC470343
Remote Similarity 0.6667 NPC228435
Remote Similarity 0.6667 NPC322644
Remote Similarity 0.6667 NPC472244
Remote Similarity 0.6644 NPC472242
Remote Similarity 0.6643 NPC150863
Remote Similarity 0.6638 NPC318107
Remote Similarity 0.6626 NPC219848
Remote Similarity 0.6624 NPC199737
Remote Similarity 0.6621 NPC287358
Remote Similarity 0.6618 NPC56634
Remote Similarity 0.6613 NPC282895
Remote Similarity 0.6596 NPC477432
Remote Similarity 0.6585 NPC256268
Remote Similarity 0.6571 NPC58827
Remote Similarity 0.6571 NPC307437
Remote Similarity 0.6571 NPC72473
Remote Similarity 0.6566 NPC243058
Remote Similarity 0.6562 NPC37584
Remote Similarity 0.656 NPC284477
Remote Similarity 0.6547 NPC474926
Remote Similarity 0.6535 NPC105899
Remote Similarity 0.6527 NPC203635
Remote Similarity 0.6519 NPC317784
Remote Similarity 0.6519 NPC142638
Remote Similarity 0.6513 NPC300596
Remote Similarity 0.6513 NPC237649
Remote Similarity 0.6508 NPC164859
Remote Similarity 0.6508 NPC471317
Remote Similarity 0.6508 NPC255676
Remote Similarity 0.6503 NPC313466
Remote Similarity 0.6503 NPC303225
Remote Similarity 0.65 NPC182131
Remote Similarity 0.6493 NPC147957
Remote Similarity 0.6488 NPC132751
Remote Similarity 0.6479 NPC280807
Remote Similarity 0.6479 NPC314431
Remote Similarity 0.6479 NPC472245
Remote Similarity 0.6475 NPC130398
Remote Similarity 0.6471 NPC241392
Remote Similarity 0.6467 NPC314186
Remote Similarity 0.645 NPC90415
Remote Similarity 0.645 NPC288854
Remote Similarity 0.6449 NPC27581
Remote Similarity 0.6434 NPC76327
Remote Similarity 0.6434 NPC249811
Remote Similarity 0.6429 NPC4974
Remote Similarity 0.6423 NPC3371
Remote Similarity 0.642 NPC471778
Remote Similarity 0.6418 NPC160179
Remote Similarity 0.6418 NPC222982
Remote Similarity 0.6417 NPC78154
Remote Similarity 0.6406 NPC476198
Remote Similarity 0.6398 NPC41717
Remote Similarity 0.6393 NPC261181
Remote Similarity 0.6385 NPC85493
Remote Similarity 0.638 NPC112336
Remote Similarity 0.638 NPC474814
Remote Similarity 0.6378 NPC202613
Remote Similarity 0.6378 NPC291426
Remote Similarity 0.6376 NPC85443
Remote Similarity 0.6376 NPC316202
Remote Similarity 0.6371 NPC92754
Remote Similarity 0.6371 NPC249912
Remote Similarity 0.6371 NPC276775
Remote Similarity 0.6364 NPC194562
Remote Similarity 0.6364 NPC110704
Remote Similarity 0.6351 NPC471316
Remote Similarity 0.635 NPC239697
Remote Similarity 0.6347 NPC475685
Remote Similarity 0.6343 NPC470550
Remote Similarity 0.6343 NPC205652
Remote Similarity 0.6335 NPC471130
Remote Similarity 0.6331 NPC471742
Remote Similarity 0.6331 NPC142577
Remote Similarity 0.6328 NPC324786
Remote Similarity 0.632 NPC78701
Remote Similarity 0.632 NPC225060
Remote Similarity 0.632 NPC35448
Remote Similarity 0.6312 NPC88970
Remote Similarity 0.6311 NPC323164
Remote Similarity 0.6308 NPC172170
Remote Similarity 0.6301 NPC70340
Remote Similarity 0.6299 NPC318154
Remote Similarity 0.6294 NPC197680
Remote Similarity 0.6294 NPC296712
Remote Similarity 0.6294 NPC259098
Remote Similarity 0.6291 NPC314287
Remote Similarity 0.6288 NPC260818
Remote Similarity 0.6288 NPC476003
Remote Similarity 0.6275 NPC470579
Remote Similarity 0.627 NPC325497
Remote Similarity 0.627 NPC146351
Remote Similarity 0.627 NPC203925
Remote Similarity 0.6269 NPC309808
Remote Similarity 0.6265 NPC471743
Remote Similarity 0.626 NPC318327
Remote Similarity 0.6258 NPC144691
Remote Similarity 0.6257 NPC194040
Remote Similarity 0.625 NPC478147
Remote Similarity 0.6241 NPC66208
Remote Similarity 0.6241 NPC321852
Remote Similarity 0.6239 NPC285773
Remote Similarity 0.6231 NPC187913
Remote Similarity 0.6231 NPC184658
Remote Similarity 0.6231 NPC327481
Remote Similarity 0.6228 NPC9475
Remote Similarity 0.622 NPC70624
Remote Similarity 0.6214 NPC474862
Remote Similarity 0.6212 NPC255721
Remote Similarity 0.6202 NPC38262
Remote Similarity 0.6197 NPC325013
Remote Similarity 0.6194 NPC474584
Remote Similarity 0.619 NPC160548
Remote Similarity 0.619 NPC210529
Remote Similarity 0.619 NPC474815
Remote Similarity 0.619 NPC175852
Remote Similarity 0.6187 NPC80150
Remote Similarity 0.6187 NPC190663
Remote Similarity 0.6183 NPC29883
Remote Similarity 0.6181 NPC101372
Remote Similarity 0.6176 NPC470317
Remote Similarity 0.6174 NPC122553
Remote Similarity 0.6172 NPC188895
Remote Similarity 0.6169 NPC146370
Remote Similarity 0.6168 NPC8467
Remote Similarity 0.6168 NPC84347
Remote Similarity 0.6167 NPC322387
Remote Similarity 0.6167 NPC198747
Remote Similarity 0.6165 NPC9336
Remote Similarity 0.6165 NPC319579
Remote Similarity 0.6159 NPC314113
Remote Similarity 0.6158 NPC108847
Remote Similarity 0.6154 NPC322433
Remote Similarity 0.6148 NPC211421
Remote Similarity 0.6148 NPC258627
Remote Similarity 0.6148 NPC57051
Remote Similarity 0.6148 NPC153053
Remote Similarity 0.6142 NPC118343
Remote Similarity 0.6138 NPC325651
Remote Similarity 0.6136 NPC100551
Remote Similarity 0.6133 NPC114310
Remote Similarity 0.6131 NPC106551
Remote Similarity 0.6131 NPC281686
Remote Similarity 0.6131 NPC188867
Remote Similarity 0.6129 NPC254798
Remote Similarity 0.6129 NPC476483
Remote Similarity 0.6127 NPC285394
Remote Similarity 0.6127 NPC278434
Remote Similarity 0.6127 NPC473815
Remote Similarity 0.6125 NPC153694
Remote Similarity 0.6125 NPC211525
Remote Similarity 0.6124 NPC474365
Remote Similarity 0.6124 NPC160382
Remote Similarity 0.6124 NPC301943
Remote Similarity 0.6122 NPC244866
Remote Similarity 0.6119 NPC158282

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  555.74
ALogP  3.271
MLogP  1.68
XLogP  3.768
HDA  4
HBD  1
Rotatable Bonds  8
TPSA  72.72
RO5 Violation  0