Drug Information

Drug ID:  NPD1161
Drug Name:  Tribromsalan
Molecular Formula:  C13H8Br3NO2
Canonical SMILES:  Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br
Standard InCHI:  InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)
Standard InCHIKey:  KVSKGMLNBAPGKH-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1161

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 0.7386 NPC471778
Intermediate Similarity 0.72 NPC199737
Intermediate Similarity 0.7159 NPC204867
Intermediate Similarity 0.703 NPC316574
Remote Similarity 0.6964 NPC301702
Remote Similarity 0.6961 NPC474814
Remote Similarity 0.6961 NPC112336
Remote Similarity 0.6946 NPC242933
Remote Similarity 0.6946 NPC181526
Remote Similarity 0.6901 NPC146370
Remote Similarity 0.6879 NPC144691
Remote Similarity 0.6848 NPC253476
Remote Similarity 0.6825 NPC150308
Remote Similarity 0.6784 NPC323798
Remote Similarity 0.6739 NPC247980
Remote Similarity 0.6738 NPC298320
Remote Similarity 0.6706 NPC43477
Remote Similarity 0.6686 NPC13526
Remote Similarity 0.6684 NPC41488
Remote Similarity 0.6595 NPC126676
Remote Similarity 0.6595 NPC469671
Remote Similarity 0.659 NPC130797
Remote Similarity 0.6559 NPC73280
Remote Similarity 0.655 NPC471236
Remote Similarity 0.655 NPC197766
Remote Similarity 0.6538 NPC475983
Remote Similarity 0.6534 NPC300596
Remote Similarity 0.6534 NPC237649
Remote Similarity 0.6522 NPC182131
Remote Similarity 0.6508 NPC474815
Remote Similarity 0.6503 NPC292143
Remote Similarity 0.6503 NPC139506
Remote Similarity 0.6491 NPC471237
Remote Similarity 0.6491 NPC177967
Remote Similarity 0.6467 NPC474087
Remote Similarity 0.6467 NPC314098
Remote Similarity 0.646 NPC130931
Remote Similarity 0.6455 NPC26641
Remote Similarity 0.6453 NPC204156
Remote Similarity 0.6453 NPC314252
Remote Similarity 0.6453 NPC47986
Remote Similarity 0.6438 NPC229353
Remote Similarity 0.6436 NPC288759
Remote Similarity 0.6432 NPC471652
Remote Similarity 0.6412 NPC173295
Remote Similarity 0.6398 NPC100395
Remote Similarity 0.6396 NPC206109
Remote Similarity 0.6396 NPC114039
Remote Similarity 0.6379 NPC472241
Remote Similarity 0.6373 NPC313112
Remote Similarity 0.6373 NPC301292
Remote Similarity 0.6364 NPC174489
Remote Similarity 0.6358 NPC150323
Remote Similarity 0.6352 NPC160179
Remote Similarity 0.6337 NPC43218
Remote Similarity 0.6335 NPC162002
Remote Similarity 0.6329 NPC471488
Remote Similarity 0.6328 NPC272868
Remote Similarity 0.6328 NPC122599
Remote Similarity 0.6328 NPC270848
Remote Similarity 0.6327 NPC18890
Remote Similarity 0.6316 NPC225857
Remote Similarity 0.6307 NPC147137
Remote Similarity 0.6301 NPC238412
Remote Similarity 0.6289 NPC115803
Remote Similarity 0.6289 NPC94217
Remote Similarity 0.628 NPC210828
Remote Similarity 0.628 NPC86834
Remote Similarity 0.6271 NPC472242
Remote Similarity 0.627 NPC88970
Remote Similarity 0.6264 NPC472243
Remote Similarity 0.6263 NPC470548
Remote Similarity 0.6263 NPC92803
Remote Similarity 0.6263 NPC475594
Remote Similarity 0.625 NPC222982
Remote Similarity 0.625 NPC37152
Remote Similarity 0.623 NPC475607
Remote Similarity 0.6226 NPC33244
Remote Similarity 0.622 NPC303951
Remote Similarity 0.6216 NPC93653
Remote Similarity 0.6213 NPC194562
Remote Similarity 0.6205 NPC192533
Remote Similarity 0.6203 NPC471130
Remote Similarity 0.6201 NPC315829
Remote Similarity 0.6199 NPC200553
Remote Similarity 0.6199 NPC279189
Remote Similarity 0.6198 NPC474081
Remote Similarity 0.619 NPC23294
Remote Similarity 0.6182 NPC268534
Remote Similarity 0.6171 NPC238108
Remote Similarity 0.6168 NPC205946
Remote Similarity 0.6168 NPC174576
Remote Similarity 0.6166 NPC94174
Remote Similarity 0.6166 NPC474041
Remote Similarity 0.6166 NPC475761
Remote Similarity 0.6163 NPC243404
Remote Similarity 0.6159 NPC180207
Remote Similarity 0.6154 NPC141523
Remote Similarity 0.615 NPC189116
Remote Similarity 0.615 NPC67658
Remote Similarity 0.6145 NPC254698
Remote Similarity 0.614 NPC475735
Remote Similarity 0.6139 NPC170333
Remote Similarity 0.6139 NPC473358
Remote Similarity 0.6139 NPC471487
Remote Similarity 0.6136 NPC81137
Remote Similarity 0.6134 NPC283810
Remote Similarity 0.6133 NPC241392
Remote Similarity 0.6131 NPC250476
Remote Similarity 0.6127 NPC241263
Remote Similarity 0.6125 NPC59387
Remote Similarity 0.6121 NPC223189
Remote Similarity 0.612 NPC470710
Remote Similarity 0.6117 NPC15987
Remote Similarity 0.6117 NPC299582
Remote Similarity 0.6115 NPC224584
Remote Similarity 0.6111 NPC296085
Remote Similarity 0.6111 NPC71629
Remote Similarity 0.6108 NPC316282
Remote Similarity 0.6108 NPC226794
Remote Similarity 0.6105 NPC259017
Remote Similarity 0.6103 NPC288305
Remote Similarity 0.6102 NPC13696
Remote Similarity 0.6082 NPC231382
Remote Similarity 0.6076 NPC473372
Remote Similarity 0.6076 NPC54543
Remote Similarity 0.6075 NPC3207
Remote Similarity 0.6071 NPC33064
Remote Similarity 0.6067 NPC308197
Remote Similarity 0.6066 NPC469711
Remote Similarity 0.6062 NPC471743
Remote Similarity 0.6061 NPC179605
Remote Similarity 0.6061 NPC279385
Remote Similarity 0.6059 NPC209389
Remote Similarity 0.6059 NPC122235
Remote Similarity 0.6049 NPC317727
Remote Similarity 0.6037 NPC184527
Remote Similarity 0.6031 NPC9475
Remote Similarity 0.6028 NPC298449
Remote Similarity 0.6024 NPC103292
Remote Similarity 0.6024 NPC471486
Remote Similarity 0.6023 NPC196034
Remote Similarity 0.6023 NPC181527
Remote Similarity 0.6022 NPC160839
Remote Similarity 0.6022 NPC84426
Remote Similarity 0.602 NPC1820
Remote Similarity 0.6019 NPC247803
Remote Similarity 0.6013 NPC471495
Remote Similarity 0.6011 NPC264400
Remote Similarity 0.6011 NPC257763
Remote Similarity 0.601 NPC303225
Remote Similarity 0.6 NPC198160
Remote Similarity 0.5991 NPC474366
Remote Similarity 0.599 NPC470317
Remote Similarity 0.5989 NPC128877
Remote Similarity 0.5989 NPC315051
Remote Similarity 0.5988 NPC120251
Remote Similarity 0.5988 NPC474091
Remote Similarity 0.5988 NPC268348
Remote Similarity 0.5982 NPC175150
Remote Similarity 0.5982 NPC243633
Remote Similarity 0.5981 NPC133156
Remote Similarity 0.5977 NPC266425
Remote Similarity 0.5977 NPC474473
Remote Similarity 0.5976 NPC213414
Remote Similarity 0.597 NPC474059
Remote Similarity 0.5964 NPC233282
Remote Similarity 0.5963 NPC150239
Remote Similarity 0.5962 NPC218303
Remote Similarity 0.5957 NPC27904
Remote Similarity 0.595 NPC473815
Remote Similarity 0.5949 NPC303264
Remote Similarity 0.5944 NPC297322
Remote Similarity 0.5943 NPC473360
Remote Similarity 0.5943 NPC471328
Remote Similarity 0.5941 NPC322433
Remote Similarity 0.593 NPC472245
Remote Similarity 0.5928 NPC297186
Remote Similarity 0.5926 NPC211421
Remote Similarity 0.5926 NPC133470
Remote Similarity 0.5926 NPC289776
Remote Similarity 0.5926 NPC191863
Remote Similarity 0.5924 NPC226514
Remote Similarity 0.5924 NPC270918
Remote Similarity 0.5917 NPC105999
Remote Similarity 0.5912 NPC100551
Remote Similarity 0.5909 NPC471785
Remote Similarity 0.5907 NPC471648
Remote Similarity 0.5906 NPC305717
Remote Similarity 0.5904 NPC195262
Remote Similarity 0.5904 NPC188814
Remote Similarity 0.5902 NPC303214
Remote Similarity 0.5902 NPC242000
Remote Similarity 0.5896 NPC99280
Remote Similarity 0.5896 NPC100573
Remote Similarity 0.5896 NPC39679
Remote Similarity 0.5896 NPC90185
Remote Similarity 0.5896 NPC207873
Remote Similarity 0.5893 NPC143427
Remote Similarity 0.5893 NPC115159

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  446.81
ALogP  1.5713
MLogP  2.23
XLogP  4.923
HDA  2
HBD  2
Rotatable Bonds  7
TPSA  49.33
RO5 Violation  0