Drug Information

Drug ID:  NPD1168
Drug Name:  Dibromsalan
Molecular Formula:  C13H9Br2NO2
Canonical SMILES:  Brc1ccc(cc1)NC(=O)c1cc(Br)ccc1O
Standard InCHI:  InChI=1S/C13H9Br2NO2/c14-8-1-4-10(5-2-8)16-13(18)11-7-9(15)3-6-12(11)17/h1-7,17H,(H,16,18)
Standard InCHIKey:  CTFFKFYWSOSIAA-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1168

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 0.7616 NPC471778
Intermediate Similarity 0.7427 NPC199737
Intermediate Similarity 0.7384 NPC204867
Intermediate Similarity 0.7267 NPC316574
Intermediate Similarity 0.7195 NPC301702
Intermediate Similarity 0.7175 NPC112336
Intermediate Similarity 0.7175 NPC474814
Intermediate Similarity 0.7126 NPC146370
Intermediate Similarity 0.7101 NPC144691
Intermediate Similarity 0.7073 NPC181526
Intermediate Similarity 0.7073 NPC242933
Intermediate Similarity 0.7027 NPC150308
Intermediate Similarity 0.7006 NPC323798
Remote Similarity 0.6975 NPC253476
Remote Similarity 0.694 NPC298320
Remote Similarity 0.6826 NPC43477
Remote Similarity 0.6802 NPC13526
Remote Similarity 0.6796 NPC469671
Remote Similarity 0.6796 NPC126676
Remote Similarity 0.6758 NPC73280
Remote Similarity 0.6742 NPC475983
Remote Similarity 0.6706 NPC130797
Remote Similarity 0.6704 NPC139506
Remote Similarity 0.6704 NPC292143
Remote Similarity 0.6703 NPC474815
Remote Similarity 0.6667 NPC314252
Remote Similarity 0.6667 NPC204156
Remote Similarity 0.6667 NPC47986
Remote Similarity 0.6647 NPC237649
Remote Similarity 0.6647 NPC300596
Remote Similarity 0.663 NPC182131
Remote Similarity 0.663 NPC471652
Remote Similarity 0.6616 NPC288759
Remote Similarity 0.6615 NPC41488
Remote Similarity 0.6585 NPC314098
Remote Similarity 0.6582 NPC130931
Remote Similarity 0.6581 NPC160179
Remote Similarity 0.658 NPC114039
Remote Similarity 0.658 NPC206109
Remote Similarity 0.6561 NPC229353
Remote Similarity 0.6548 NPC43218
Remote Similarity 0.6527 NPC173295
Remote Similarity 0.651 NPC18890
Remote Similarity 0.6509 NPC238412
Remote Similarity 0.6505 NPC225857
Remote Similarity 0.6491 NPC472241
Remote Similarity 0.6486 NPC247980
Remote Similarity 0.6485 NPC474087
Remote Similarity 0.6478 NPC150323
Remote Similarity 0.6474 NPC222982
Remote Similarity 0.6468 NPC313112
Remote Similarity 0.6468 NPC301292
Remote Similarity 0.6453 NPC210828
Remote Similarity 0.6453 NPC86834
Remote Similarity 0.6443 NPC92803
Remote Similarity 0.6409 NPC93653
Remote Similarity 0.64 NPC315829
Remote Similarity 0.6382 NPC141523
Remote Similarity 0.6379 NPC472242
Remote Similarity 0.6374 NPC472243
Remote Similarity 0.6374 NPC238108
Remote Similarity 0.6374 NPC471236
Remote Similarity 0.6374 NPC197766
Remote Similarity 0.6374 NPC88970
Remote Similarity 0.6364 NPC470548
Remote Similarity 0.6364 NPC475594
Remote Similarity 0.6364 NPC471487
Remote Similarity 0.6359 NPC23294
Remote Similarity 0.6359 NPC279189
Remote Similarity 0.6347 NPC162002
Remote Similarity 0.634 NPC224584
Remote Similarity 0.6333 NPC174576
Remote Similarity 0.633 NPC475607
Remote Similarity 0.6328 NPC241392
Remote Similarity 0.6325 NPC194562
Remote Similarity 0.6319 NPC192533
Remote Similarity 0.6316 NPC283810
Remote Similarity 0.6313 NPC170333
Remote Similarity 0.6311 NPC303951
Remote Similarity 0.6304 NPC299582
Remote Similarity 0.6304 NPC471130
Remote Similarity 0.6301 NPC13696
Remote Similarity 0.63 NPC241263
Remote Similarity 0.6299 NPC473372
Remote Similarity 0.6296 NPC268534
Remote Similarity 0.6296 NPC474081
Remote Similarity 0.6287 NPC15987
Remote Similarity 0.6283 NPC288305
Remote Similarity 0.628 NPC205946
Remote Similarity 0.6263 NPC94174
Remote Similarity 0.6263 NPC475761
Remote Similarity 0.6263 NPC474041
Remote Similarity 0.6258 NPC254698
Remote Similarity 0.625 NPC189116
Remote Similarity 0.625 NPC184527
Remote Similarity 0.6244 NPC26641
Remote Similarity 0.6242 NPC250476
Remote Similarity 0.6238 NPC3207
Remote Similarity 0.6228 NPC196034
Remote Similarity 0.6221 NPC177967
Remote Similarity 0.6221 NPC471237
Remote Similarity 0.622 NPC226794
Remote Similarity 0.6219 NPC317727
Remote Similarity 0.6211 NPC9475
Remote Similarity 0.621 NPC200553
Remote Similarity 0.6201 NPC264400
Remote Similarity 0.62 NPC316282
Remote Similarity 0.6196 NPC268348
Remote Similarity 0.6196 NPC257763
Remote Similarity 0.6193 NPC1820
Remote Similarity 0.619 NPC303225
Remote Similarity 0.619 NPC231382
Remote Similarity 0.619 NPC120251
Remote Similarity 0.619 NPC298449
Remote Similarity 0.6179 NPC247803
Remote Similarity 0.6176 NPC266425
Remote Similarity 0.6173 NPC233282
Remote Similarity 0.6173 NPC179605
Remote Similarity 0.6173 NPC279385
Remote Similarity 0.6171 NPC308197
Remote Similarity 0.6169 NPC303264
Remote Similarity 0.6168 NPC209389
Remote Similarity 0.6168 NPC122235
Remote Similarity 0.6165 NPC198160
Remote Similarity 0.6161 NPC67658
Remote Similarity 0.6158 NPC122599
Remote Similarity 0.6158 NPC471743
Remote Similarity 0.6158 NPC272868
Remote Similarity 0.6158 NPC270848
Remote Similarity 0.6154 NPC474366
Remote Similarity 0.6154 NPC174489
Remote Similarity 0.6146 NPC133156
Remote Similarity 0.6142 NPC474059
Remote Similarity 0.614 NPC473360
Remote Similarity 0.6139 NPC59387
Remote Similarity 0.6136 NPC297322
Remote Similarity 0.6135 NPC297186
Remote Similarity 0.6135 NPC103292
Remote Similarity 0.6129 NPC100551
Remote Similarity 0.6127 NPC181527
Remote Similarity 0.6124 NPC218303
Remote Similarity 0.6121 NPC150239
Remote Similarity 0.6111 NPC195262
Remote Similarity 0.6111 NPC188814
Remote Similarity 0.6111 NPC100395
Remote Similarity 0.6108 NPC289776
Remote Similarity 0.6108 NPC191863
Remote Similarity 0.6108 NPC133470
Remote Similarity 0.6108 NPC305717
Remote Similarity 0.6101 NPC94217
Remote Similarity 0.6098 NPC45438
Remote Similarity 0.6098 NPC156139
Remote Similarity 0.6098 NPC267552
Remote Similarity 0.6098 NPC224273
Remote Similarity 0.6098 NPC73532
Remote Similarity 0.6098 NPC19174
Remote Similarity 0.6098 NPC143427
Remote Similarity 0.6098 NPC115159
Remote Similarity 0.6092 NPC315051
Remote Similarity 0.6087 NPC270918
Remote Similarity 0.6085 NPC471648
Remote Similarity 0.6082 NPC470317
Remote Similarity 0.6082 NPC474473
Remote Similarity 0.6082 NPC471785
Remote Similarity 0.6082 NPC243404
Remote Similarity 0.6081 NPC33064
Remote Similarity 0.607 NPC303214
Remote Similarity 0.6062 NPC240163
Remote Similarity 0.6062 NPC166169
Remote Similarity 0.6062 NPC161304
Remote Similarity 0.6061 NPC300274
Remote Similarity 0.6061 NPC133909
Remote Similarity 0.6061 NPC45389
Remote Similarity 0.6061 NPC144381
Remote Similarity 0.6061 NPC32032
Remote Similarity 0.6058 NPC207873
Remote Similarity 0.6058 NPC90185
Remote Similarity 0.6058 NPC100573
Remote Similarity 0.6058 NPC39679
Remote Similarity 0.6054 NPC27904
Remote Similarity 0.6048 NPC9894
Remote Similarity 0.6048 NPC295479
Remote Similarity 0.6048 NPC322433
Remote Similarity 0.6048 NPC220241
Remote Similarity 0.6047 NPC174760
Remote Similarity 0.6045 NPC147137
Remote Similarity 0.6044 NPC37152
Remote Similarity 0.6041 NPC473815
Remote Similarity 0.6041 NPC206186
Remote Similarity 0.6038 NPC50562
Remote Similarity 0.6038 NPC211421
Remote Similarity 0.6038 NPC471488
Remote Similarity 0.6038 NPC176113
Remote Similarity 0.6036 NPC472245
Remote Similarity 0.6033 NPC469428
Remote Similarity 0.6031 NPC197335
Remote Similarity 0.603 NPC203628
Remote Similarity 0.6026 NPC471495
Remote Similarity 0.6026 NPC17525
Remote Similarity 0.6025 NPC128825

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  368.90
ALogP  0.6825
MLogP  2.34
XLogP  4.489
HDA  2
HBD  2
Rotatable Bonds  6
TPSA  49.33
RO5 Violation  0