Drug Information

Drug ID:  NPD8077
Drug Name:  Rapacuronium Bromide
Molecular Formula:  C37H61N2O4.BrH
Canonical SMILES:  C=CC[N+]1(CCCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)CC)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)OC(=O)C)N1CCCCC1.[Br-]
Standard InCHI:  InChI=1S/C37H61N2O4.BrH/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2;/h6,27-33,35H,1,7-25H2,2-5H3;1H/q+1;/p-1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-;/m0./s1
Standard InCHIKey:  LVQTUXZKLGXYIU-GWSNJHLMSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8077

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 0.7094 NPC36497
Intermediate Similarity 0.7025 NPC474452
Remote Similarity 0.6942 NPC474459
Remote Similarity 0.6905 NPC470593
Remote Similarity 0.6905 NPC470594
Remote Similarity 0.686 NPC472313
Remote Similarity 0.6855 NPC165396
Remote Similarity 0.6846 NPC476501
Remote Similarity 0.6829 NPC478137
Remote Similarity 0.6807 NPC86906
Remote Similarity 0.6794 NPC476497
Remote Similarity 0.6774 NPC135431
Remote Similarity 0.6748 NPC80834
Remote Similarity 0.6748 NPC469968
Remote Similarity 0.6742 NPC309249
Remote Similarity 0.6724 NPC220111
Remote Similarity 0.6721 NPC72753
Remote Similarity 0.672 NPC209252
Remote Similarity 0.6692 NPC476503
Remote Similarity 0.6667 NPC472458
Remote Similarity 0.6667 NPC66862
Remote Similarity 0.6639 NPC241879
Remote Similarity 0.6589 NPC476504
Remote Similarity 0.6557 NPC470595
Remote Similarity 0.6552 NPC476903
Remote Similarity 0.6532 NPC79238
Remote Similarity 0.6475 NPC48127
Remote Similarity 0.6475 NPC8009
Remote Similarity 0.6475 NPC83047
Remote Similarity 0.6475 NPC267217
Remote Similarity 0.6462 NPC242692
Remote Similarity 0.6446 NPC470596
Remote Similarity 0.6446 NPC212874
Remote Similarity 0.6429 NPC477963
Remote Similarity 0.6418 NPC212106
Remote Similarity 0.6404 NPC312637
Remote Similarity 0.6385 NPC208118
Remote Similarity 0.6385 NPC99905
Remote Similarity 0.6385 NPC96080
Remote Similarity 0.6356 NPC292819
Remote Similarity 0.6328 NPC476502
Remote Similarity 0.6328 NPC476955
Remote Similarity 0.632 NPC139778
Remote Similarity 0.6299 NPC28224
Remote Similarity 0.6281 NPC476755
Remote Similarity 0.6269 NPC237286
Remote Similarity 0.625 NPC476967
Remote Similarity 0.6232 NPC262050
Remote Similarity 0.6231 NPC475887
Remote Similarity 0.622 NPC124358
Remote Similarity 0.621 NPC46981
Remote Similarity 0.619 NPC63511
Remote Similarity 0.6186 NPC155985
Remote Similarity 0.6179 NPC475239
Remote Similarity 0.616 NPC159367
Remote Similarity 0.6134 NPC289140
Remote Similarity 0.6129 NPC195841
Remote Similarity 0.6129 NPC233256
Remote Similarity 0.6106 NPC75810
Remote Similarity 0.6099 NPC474210
Remote Similarity 0.6094 NPC477291
Remote Similarity 0.6094 NPC476498
Remote Similarity 0.6091 NPC304194
Remote Similarity 0.6083 NPC473537
Remote Similarity 0.6077 NPC470538
Remote Similarity 0.6063 NPC287764
Remote Similarity 0.6061 NPC475340
Remote Similarity 0.605 NPC174117
Remote Similarity 0.6034 NPC323156
Remote Similarity 0.6033 NPC252564
Remote Similarity 0.6033 NPC91604
Remote Similarity 0.6033 NPC475249
Remote Similarity 0.6017 NPC93027
Remote Similarity 0.6016 NPC176012
Remote Similarity 0.6 NPC55462
Remote Similarity 0.6 NPC473477
Remote Similarity 0.6 NPC476499
Remote Similarity 0.6 NPC305835
Remote Similarity 0.5984 NPC95920
Remote Similarity 0.5984 NPC473994
Remote Similarity 0.5984 NPC85001
Remote Similarity 0.5984 NPC201712
Remote Similarity 0.5984 NPC253645
Remote Similarity 0.5984 NPC147835
Remote Similarity 0.5968 NPC473254
Remote Similarity 0.5965 NPC98270
Remote Similarity 0.5956 NPC296686
Remote Similarity 0.5952 NPC476756
Remote Similarity 0.5952 NPC244982
Remote Similarity 0.5942 NPC478136
Remote Similarity 0.5935 NPC475518
Remote Similarity 0.5929 NPC473742
Remote Similarity 0.5924 NPC73644
Remote Similarity 0.592 NPC119329
Remote Similarity 0.5912 NPC94881
Remote Similarity 0.5912 NPC265275
Remote Similarity 0.5912 NPC48886
Remote Similarity 0.5909 NPC39485
Remote Similarity 0.5909 NPC221196
Remote Similarity 0.5903 NPC287885
Remote Similarity 0.5893 NPC90150
Remote Similarity 0.5893 NPC109533
Remote Similarity 0.5887 NPC233274
Remote Similarity 0.5887 NPC287638
Remote Similarity 0.5887 NPC194750
Remote Similarity 0.5887 NPC470592
Remote Similarity 0.5887 NPC471083
Remote Similarity 0.5882 NPC473678
Remote Similarity 0.5877 NPC475509
Remote Similarity 0.5873 NPC258130
Remote Similarity 0.5859 NPC218602
Remote Similarity 0.5856 NPC47808
Remote Similarity 0.5854 NPC239768
Remote Similarity 0.5854 NPC128698
Remote Similarity 0.5854 NPC135799
Remote Similarity 0.5852 NPC238323
Remote Similarity 0.5841 NPC286786
Remote Similarity 0.584 NPC97336
Remote Similarity 0.5827 NPC25340
Remote Similarity 0.5826 NPC474971
Remote Similarity 0.582 NPC140300
Remote Similarity 0.582 NPC474164
Remote Similarity 0.5818 NPC84868
Remote Similarity 0.5814 NPC472359
Remote Similarity 0.5812 NPC4309
Remote Similarity 0.5806 NPC474348
Remote Similarity 0.5789 NPC323180
Remote Similarity 0.5789 NPC5280
Remote Similarity 0.5789 NPC132386
Remote Similarity 0.5789 NPC139206
Remote Similarity 0.5776 NPC168231
Remote Similarity 0.5775 NPC73829
Remote Similarity 0.5775 NPC119794
Remote Similarity 0.576 NPC50815
Remote Similarity 0.5758 NPC145501
Remote Similarity 0.5752 NPC290495
Remote Similarity 0.5752 NPC195334
Remote Similarity 0.5748 NPC93179
Remote Similarity 0.5739 NPC239362
Remote Similarity 0.5739 NPC175419
Remote Similarity 0.5738 NPC299654
Remote Similarity 0.5738 NPC253115
Remote Similarity 0.5738 NPC475178
Remote Similarity 0.5738 NPC304899
Remote Similarity 0.5726 NPC21035
Remote Similarity 0.5726 NPC46912
Remote Similarity 0.5726 NPC162107
Remote Similarity 0.5725 NPC56796
Remote Similarity 0.5714 NPC84171
Remote Similarity 0.5714 NPC304646
Remote Similarity 0.5714 NPC28280
Remote Similarity 0.5704 NPC475472
Remote Similarity 0.5704 NPC15249
Remote Similarity 0.5704 NPC25455
Remote Similarity 0.5694 NPC235772
Remote Similarity 0.5694 NPC75318
Remote Similarity 0.5694 NPC280941
Remote Similarity 0.569 NPC147513
Remote Similarity 0.568 NPC39473
Remote Similarity 0.5678 NPC473879
Remote Similarity 0.5678 NPC470612
Remote Similarity 0.5678 NPC470613
Remote Similarity 0.5669 NPC477001
Remote Similarity 0.5669 NPC477000
Remote Similarity 0.5669 NPC476921
Remote Similarity 0.5669 NPC44514
Remote Similarity 0.5667 NPC160506
Remote Similarity 0.5667 NPC471901
Remote Similarity 0.5664 NPC122819
Remote Similarity 0.5664 NPC206735
Remote Similarity 0.5664 NPC261616
Remote Similarity 0.5656 NPC311164
Remote Similarity 0.5656 NPC272732
Remote Similarity 0.5655 NPC145899
Remote Similarity 0.5652 NPC170862
Remote Similarity 0.5649 NPC34977
Remote Similarity 0.5649 NPC246399
Remote Similarity 0.5643 NPC96010
Remote Similarity 0.5643 NPC317654
Remote Similarity 0.5641 NPC264127
Remote Similarity 0.5641 NPC9892
Remote Similarity 0.5641 NPC329943
Remote Similarity 0.5641 NPC323958
Remote Similarity 0.5641 NPC91525
Remote Similarity 0.5641 NPC270957
Remote Similarity 0.5641 NPC119633
Remote Similarity 0.5641 NPC275839
Remote Similarity 0.5641 NPC171698
Remote Similarity 0.5641 NPC321340
Remote Similarity 0.5641 NPC10005
Remote Similarity 0.5635 NPC247060
Remote Similarity 0.563 NPC475049
Remote Similarity 0.5625 NPC76999
Remote Similarity 0.5625 NPC147753
Remote Similarity 0.5625 NPC150057
Remote Similarity 0.562 NPC471902
Remote Similarity 0.562 NPC287118
Remote Similarity 0.562 NPC473690
Remote Similarity 0.562 NPC475061
Remote Similarity 0.5615 NPC470536

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  597.46
ALogP  -1.4146
MLogP  4.87
XLogP  7.645
HDA  5
HBD  0
Rotatable Bonds  13
TPSA  55.84
RO5 Violation  1