Drug Information

Drug ID:  NPD7752
Drug Name:  Demecarium Bromide
Molecular Formula:  C32H52N4O4.2BrH
Canonical SMILES:  O=C(N(CCCCCCCCCCN(C(=O)Oc1cccc(c1)[N+](C)(C)C)C)C)Oc1cccc(c1)[N+](C)(C)C.[Br-].[Br-]
Standard InCHI:  InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2
Standard InCHIKey:  YHKBUDZECQDYBR-UHFFFAOYSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7752

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 0.7259 NPC226914
Intermediate Similarity 0.7134 NPC299582
Remote Similarity 0.6968 NPC476462
Remote Similarity 0.6923 NPC73280
Remote Similarity 0.6879 NPC260601
Remote Similarity 0.6824 NPC250476
Remote Similarity 0.6816 NPC473004
Remote Similarity 0.6774 NPC476475
Remote Similarity 0.6738 NPC264782
Remote Similarity 0.6726 NPC24954
Remote Similarity 0.6726 NPC70172
Remote Similarity 0.6709 NPC308197
Remote Similarity 0.6704 NPC474059
Remote Similarity 0.6704 NPC473569
Remote Similarity 0.6687 NPC301163
Remote Similarity 0.6686 NPC288305
Remote Similarity 0.6667 NPC315257
Remote Similarity 0.6667 NPC471604
Remote Similarity 0.6667 NPC22476
Remote Similarity 0.6645 NPC231382
Remote Similarity 0.6643 NPC9336
Remote Similarity 0.663 NPC100863
Remote Similarity 0.6629 NPC70092
Remote Similarity 0.6623 NPC266425
Remote Similarity 0.6623 NPC172403
Remote Similarity 0.6609 NPC127082
Remote Similarity 0.6607 NPC230942
Remote Similarity 0.6607 NPC315498
Remote Similarity 0.6593 NPC471825
Remote Similarity 0.658 NPC473006
Remote Similarity 0.6578 NPC473005
Remote Similarity 0.6575 NPC1820
Remote Similarity 0.6573 NPC473007
Remote Similarity 0.6571 NPC287152
Remote Similarity 0.657 NPC85482
Remote Similarity 0.6559 NPC67904
Remote Similarity 0.6559 NPC127178
Remote Similarity 0.6557 NPC230313
Remote Similarity 0.6557 NPC243626
Remote Similarity 0.6556 NPC218323
Remote Similarity 0.6556 NPC477186
Remote Similarity 0.6552 NPC473432
Remote Similarity 0.6548 NPC285635
Remote Similarity 0.6548 NPC93653
Remote Similarity 0.6543 NPC473460
Remote Similarity 0.6519 NPC473008
Remote Similarity 0.6514 NPC285941
Remote Similarity 0.6508 NPC473422
Remote Similarity 0.6503 NPC242000
Remote Similarity 0.65 NPC168750
Remote Similarity 0.65 NPC21425
Remote Similarity 0.6474 NPC471648
Remote Similarity 0.6455 NPC41216
Remote Similarity 0.6448 NPC204970
Remote Similarity 0.6441 NPC287588
Remote Similarity 0.6438 NPC213206
Remote Similarity 0.6438 NPC188163
Remote Similarity 0.6438 NPC328750
Remote Similarity 0.6438 NPC474915
Remote Similarity 0.6429 NPC174629
Remote Similarity 0.6425 NPC179704
Remote Similarity 0.6421 NPC268077
Remote Similarity 0.6412 NPC191863
Remote Similarity 0.6412 NPC133470
Remote Similarity 0.6412 NPC289776
Remote Similarity 0.6412 NPC177404
Remote Similarity 0.6404 NPC190461
Remote Similarity 0.6398 NPC161804
Remote Similarity 0.6393 NPC28510
Remote Similarity 0.6379 NPC258773
Remote Similarity 0.6375 NPC314682
Remote Similarity 0.6373 NPC471561
Remote Similarity 0.6368 NPC207971
Remote Similarity 0.6364 NPC71124
Remote Similarity 0.6358 NPC1527
Remote Similarity 0.6349 NPC470586
Remote Similarity 0.6348 NPC5167
Remote Similarity 0.6347 NPC26872
Remote Similarity 0.6337 NPC254700
Remote Similarity 0.6335 NPC87714
Remote Similarity 0.6335 NPC475147
Remote Similarity 0.6331 NPC26850
Remote Similarity 0.6331 NPC469428
Remote Similarity 0.6331 NPC256838
Remote Similarity 0.6331 NPC93593
Remote Similarity 0.6327 NPC323948
Remote Similarity 0.6319 NPC469830
Remote Similarity 0.6316 NPC295898
Remote Similarity 0.6313 NPC118776
Remote Similarity 0.6312 NPC204156
Remote Similarity 0.631 NPC472191
Remote Similarity 0.6309 NPC321133
Remote Similarity 0.6308 NPC471532
Remote Similarity 0.6303 NPC210437
Remote Similarity 0.6303 NPC51957
Remote Similarity 0.6303 NPC106295
Remote Similarity 0.6303 NPC16107
Remote Similarity 0.6303 NPC476144
Remote Similarity 0.6298 NPC249405
Remote Similarity 0.6296 NPC138830
Remote Similarity 0.6289 NPC475133
Remote Similarity 0.6287 NPC13397
Remote Similarity 0.628 NPC9373
Remote Similarity 0.6279 NPC204867
Remote Similarity 0.6277 NPC234933
Remote Similarity 0.6276 NPC127996
Remote Similarity 0.6273 NPC212850
Remote Similarity 0.6273 NPC189724
Remote Similarity 0.6273 NPC83289
Remote Similarity 0.627 NPC114039
Remote Similarity 0.627 NPC206109
Remote Similarity 0.6265 NPC144691
Remote Similarity 0.6265 NPC7467
Remote Similarity 0.6265 NPC475959
Remote Similarity 0.6264 NPC276674
Remote Similarity 0.6264 NPC33902
Remote Similarity 0.6258 NPC136860
Remote Similarity 0.6258 NPC476567
Remote Similarity 0.6258 NPC128019
Remote Similarity 0.6257 NPC85613
Remote Similarity 0.625 NPC307640
Remote Similarity 0.625 NPC312531
Remote Similarity 0.6243 NPC84478
Remote Similarity 0.6243 NPC5374
Remote Similarity 0.6237 NPC254957
Remote Similarity 0.6237 NPC302001
Remote Similarity 0.6235 NPC470925
Remote Similarity 0.623 NPC52801
Remote Similarity 0.6229 NPC476518
Remote Similarity 0.6226 NPC11147
Remote Similarity 0.6226 NPC138365
Remote Similarity 0.622 NPC247298
Remote Similarity 0.6219 NPC128115
Remote Similarity 0.6218 NPC477161
Remote Similarity 0.6216 NPC203628
Remote Similarity 0.6211 NPC329747
Remote Similarity 0.6203 NPC297584
Remote Similarity 0.62 NPC41801
Remote Similarity 0.62 NPC77777
Remote Similarity 0.6199 NPC247639
Remote Similarity 0.6199 NPC25084
Remote Similarity 0.6196 NPC320088
Remote Similarity 0.6193 NPC121658
Remote Similarity 0.6193 NPC159815
Remote Similarity 0.6193 NPC14651
Remote Similarity 0.6193 NPC10732
Remote Similarity 0.619 NPC219383
Remote Similarity 0.6188 NPC167944
Remote Similarity 0.6188 NPC231884
Remote Similarity 0.6188 NPC42793
Remote Similarity 0.6184 NPC471314
Remote Similarity 0.6184 NPC471315
Remote Similarity 0.6182 NPC185838
Remote Similarity 0.6181 NPC471531
Remote Similarity 0.6176 NPC10730
Remote Similarity 0.6176 NPC10875
Remote Similarity 0.6176 NPC115588
Remote Similarity 0.6175 NPC262725
Remote Similarity 0.6171 NPC33507
Remote Similarity 0.6168 NPC147390
Remote Similarity 0.6168 NPC135538
Remote Similarity 0.6168 NPC476571
Remote Similarity 0.6168 NPC24233
Remote Similarity 0.6168 NPC246587
Remote Similarity 0.6168 NPC428
Remote Similarity 0.6166 NPC14339
Remote Similarity 0.6166 NPC470484
Remote Similarity 0.6164 NPC29650
Remote Similarity 0.6162 NPC45389
Remote Similarity 0.6158 NPC477185
Remote Similarity 0.6158 NPC148124
Remote Similarity 0.6154 NPC62069
Remote Similarity 0.6154 NPC283079
Remote Similarity 0.6154 NPC471306
Remote Similarity 0.6154 NPC471321
Remote Similarity 0.615 NPC126556
Remote Similarity 0.6146 NPC311357
Remote Similarity 0.6146 NPC15987
Remote Similarity 0.6145 NPC477187
Remote Similarity 0.6145 NPC245974
Remote Similarity 0.6145 NPC296085
Remote Similarity 0.6145 NPC9475
Remote Similarity 0.6144 NPC315632
Remote Similarity 0.614 NPC216459
Remote Similarity 0.614 NPC123323
Remote Similarity 0.614 NPC138487
Remote Similarity 0.614 NPC41178
Remote Similarity 0.6139 NPC208022
Remote Similarity 0.6129 NPC470483
Remote Similarity 0.6127 NPC199737
Remote Similarity 0.6127 NPC257763
Remote Similarity 0.6122 NPC477160
Remote Similarity 0.6117 NPC248903
Remote Similarity 0.6117 NPC198401
Remote Similarity 0.6115 NPC160193
Remote Similarity 0.6111 NPC321211
Remote Similarity 0.6111 NPC470482
Remote Similarity 0.6111 NPC470481
Remote Similarity 0.6111 NPC119722
Remote Similarity 0.6108 NPC179825

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  556.40
ALogP  -4.5182
MLogP  4.1
XLogP  7.024
HDA  4
HBD  0
Rotatable Bonds  27
TPSA  59.08
RO5 Violation  2