Drug Information

Drug ID:  NPD587
Drug Name:  Bretylium Tosylate
Molecular Formula:  C11H17BrN.C7H8O3S
Canonical SMILES:  Cc1ccc(cc1)S(=O)(=O)[O-].CC[N+](Cc1ccccc1Br)(C)C
Standard InCHI:  InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
Standard InCHIKey:  KVWNWTZZBKCOPM-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD587

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 0.8537 NPC271642
Intermediate Similarity 0.8415 NPC98976
Intermediate Similarity 0.7907 NPC12857
Intermediate Similarity 0.7865 NPC104070
Intermediate Similarity 0.7582 NPC169016
Intermediate Similarity 0.7396 NPC470926
Intermediate Similarity 0.7294 NPC219246
Intermediate Similarity 0.7273 NPC139658
Intermediate Similarity 0.7253 NPC231986
Intermediate Similarity 0.7241 NPC299134
Intermediate Similarity 0.7234 NPC258046
Intermediate Similarity 0.7191 NPC325662
Intermediate Similarity 0.7191 NPC98269
Remote Similarity 0.6932 NPC244738
Remote Similarity 0.6915 NPC474088
Remote Similarity 0.69 NPC469330
Remote Similarity 0.69 NPC322040
Remote Similarity 0.6897 NPC229235
Remote Similarity 0.6854 NPC113000
Remote Similarity 0.6854 NPC112609
Remote Similarity 0.6854 NPC122327
Remote Similarity 0.6832 NPC329430
Remote Similarity 0.6804 NPC473031
Remote Similarity 0.6804 NPC17497
Remote Similarity 0.6804 NPC305602
Remote Similarity 0.68 NPC473661
Remote Similarity 0.6778 NPC276699
Remote Similarity 0.6765 NPC471319
Remote Similarity 0.6765 NPC471320
Remote Similarity 0.6762 NPC239854
Remote Similarity 0.6762 NPC291610
Remote Similarity 0.6737 NPC119677
Remote Similarity 0.6667 NPC108339
Remote Similarity 0.6667 NPC470877
Remote Similarity 0.663 NPC290638
Remote Similarity 0.6627 NPC147578
Remote Similarity 0.66 NPC74936
Remote Similarity 0.66 NPC209764
Remote Similarity 0.66 NPC141139
Remote Similarity 0.66 NPC121872
Remote Similarity 0.66 NPC471307
Remote Similarity 0.66 NPC159178
Remote Similarity 0.66 NPC78041
Remote Similarity 0.6574 NPC474695
Remote Similarity 0.6463 NPC269586
Remote Similarity 0.6421 NPC475289
Remote Similarity 0.6421 NPC475573
Remote Similarity 0.6408 NPC471309
Remote Similarity 0.6408 NPC474974
Remote Similarity 0.6386 NPC65873
Remote Similarity 0.6386 NPC212114
Remote Similarity 0.6386 NPC300345
Remote Similarity 0.6386 NPC120441
Remote Similarity 0.6353 NPC210849
Remote Similarity 0.6341 NPC149436
Remote Similarity 0.6341 NPC56072
Remote Similarity 0.6341 NPC277704
Remote Similarity 0.6327 NPC133162
Remote Similarity 0.631 NPC8235
Remote Similarity 0.6273 NPC476198
Remote Similarity 0.6265 NPC198841
Remote Similarity 0.6238 NPC12429
Remote Similarity 0.6235 NPC147062
Remote Similarity 0.6235 NPC169110
Remote Similarity 0.6207 NPC50266
Remote Similarity 0.6202 NPC267508
Remote Similarity 0.62 NPC203076
Remote Similarity 0.619 NPC256452
Remote Similarity 0.6182 NPC469974
Remote Similarity 0.6168 NPC322598
Remote Similarity 0.6163 NPC248705
Remote Similarity 0.6163 NPC238023
Remote Similarity 0.6163 NPC54368
Remote Similarity 0.6163 NPC135924
Remote Similarity 0.6163 NPC310758
Remote Similarity 0.6163 NPC150196
Remote Similarity 0.6139 NPC53492
Remote Similarity 0.6139 NPC471638
Remote Similarity 0.6136 NPC198023
Remote Similarity 0.6136 NPC155172
Remote Similarity 0.6136 NPC32312
Remote Similarity 0.6122 NPC14326
Remote Similarity 0.6118 NPC36357
Remote Similarity 0.6118 NPC114327
Remote Similarity 0.6118 NPC64270
Remote Similarity 0.6117 NPC78154
Remote Similarity 0.6106 NPC164802
Remote Similarity 0.6095 NPC7067
Remote Similarity 0.6095 NPC71140
Remote Similarity 0.6092 NPC29680
Remote Similarity 0.6092 NPC22786
Remote Similarity 0.6078 NPC111233
Remote Similarity 0.6078 NPC30445
Remote Similarity 0.6075 NPC472258
Remote Similarity 0.6067 NPC178527
Remote Similarity 0.6058 NPC245259
Remote Similarity 0.6055 NPC474582
Remote Similarity 0.6055 NPC214200
Remote Similarity 0.6055 NPC228400
Remote Similarity 0.6044 NPC200936
Remote Similarity 0.6023 NPC45756
Remote Similarity 0.6023 NPC88566
Remote Similarity 0.6018 NPC55529
Remote Similarity 0.6015 NPC316811
Remote Similarity 0.5982 NPC473418
Remote Similarity 0.598 NPC262295
Remote Similarity 0.598 NPC60408
Remote Similarity 0.5977 NPC246588
Remote Similarity 0.5946 NPC202613
Remote Similarity 0.5946 NPC471317
Remote Similarity 0.5946 NPC471310
Remote Similarity 0.5941 NPC3210
Remote Similarity 0.5922 NPC473345
Remote Similarity 0.5917 NPC313449
Remote Similarity 0.5914 NPC125144
Remote Similarity 0.5914 NPC121708
Remote Similarity 0.5909 NPC289381
Remote Similarity 0.5909 NPC66517
Remote Similarity 0.5909 NPC71009
Remote Similarity 0.5909 NPC155847
Remote Similarity 0.5909 NPC200745
Remote Similarity 0.59 NPC134825
Remote Similarity 0.5888 NPC58674
Remote Similarity 0.5888 NPC161972
Remote Similarity 0.5888 NPC303045
Remote Similarity 0.5873 NPC110131
Remote Similarity 0.5865 NPC173991
Remote Similarity 0.5865 NPC176858
Remote Similarity 0.5856 NPC329375
Remote Similarity 0.5847 NPC296163
Remote Similarity 0.5847 NPC59387
Remote Similarity 0.5847 NPC187036
Remote Similarity 0.5843 NPC21211
Remote Similarity 0.5843 NPC113670
Remote Similarity 0.5841 NPC167336
Remote Similarity 0.5841 NPC143516
Remote Similarity 0.5833 NPC110264
Remote Similarity 0.5833 NPC25565
Remote Similarity 0.5833 NPC313673
Remote Similarity 0.5826 NPC77294
Remote Similarity 0.5824 NPC6107
Remote Similarity 0.5824 NPC52330
Remote Similarity 0.5824 NPC267443
Remote Similarity 0.581 NPC191444
Remote Similarity 0.581 NPC316108
Remote Similarity 0.5795 NPC45255
Remote Similarity 0.5789 NPC470249
Remote Similarity 0.5789 NPC45033
Remote Similarity 0.5789 NPC130898
Remote Similarity 0.5789 NPC471447
Remote Similarity 0.5789 NPC474973
Remote Similarity 0.5789 NPC474804
Remote Similarity 0.5785 NPC192209
Remote Similarity 0.578 NPC473501
Remote Similarity 0.578 NPC475439
Remote Similarity 0.5778 NPC291066
Remote Similarity 0.5772 NPC316582
Remote Similarity 0.5761 NPC311343
Remote Similarity 0.5755 NPC226438
Remote Similarity 0.5752 NPC275467
Remote Similarity 0.575 NPC288232
Remote Similarity 0.575 NPC101139
Remote Similarity 0.5738 NPC264580
Remote Similarity 0.5738 NPC228515
Remote Similarity 0.5714 NPC235633
Remote Similarity 0.5714 NPC289915
Remote Similarity 0.5714 NPC57051
Remote Similarity 0.5714 NPC113837
Remote Similarity 0.5714 NPC327226
Remote Similarity 0.5714 NPC36440
Remote Similarity 0.5701 NPC108800
Remote Similarity 0.5699 NPC213570
Remote Similarity 0.5699 NPC98880
Remote Similarity 0.5699 NPC139416
Remote Similarity 0.5699 NPC246822
Remote Similarity 0.5691 NPC291962
Remote Similarity 0.5691 NPC177684
Remote Similarity 0.569 NPC473676
Remote Similarity 0.5684 NPC54269
Remote Similarity 0.5672 NPC470248
Remote Similarity 0.5667 NPC115803
Remote Similarity 0.566 NPC172128
Remote Similarity 0.5648 NPC291070
Remote Similarity 0.5648 NPC246757
Remote Similarity 0.5645 NPC161956
Remote Similarity 0.5645 NPC258787
Remote Similarity 0.5645 NPC161052
Remote Similarity 0.5645 NPC112373
Remote Similarity 0.5645 NPC258531
Remote Similarity 0.5641 NPC292758
Remote Similarity 0.5641 NPC65855
Remote Similarity 0.5641 NPC158854
Remote Similarity 0.5638 NPC95289
Remote Similarity 0.5636 NPC311242
Remote Similarity 0.5631 NPC229477
Remote Similarity 0.5618 NPC200624
Remote Similarity 0.5614 NPC226778
Remote Similarity 0.5614 NPC304761
Remote Similarity 0.5614 NPC147000
Remote Similarity 0.5614 NPC150254

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  242.05
ALogP  0.0138
MLogP  2.45
XLogP  3.215
HDA  0
HBD  0
Rotatable Bonds  7
TPSA  0
RO5 Violation  0