Drug Information

Drug ID:  NPD7990
Drug Name:  Pipecuronium
Molecular Formula:  C35H62N4O4
Canonical SMILES:  CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CC[N+](CC1)(C)C)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)N1CC[N+](CC1)(C)C)C
Standard InCHI:  InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
Standard InCHIKey:  OWWLUIWOFHMHOQ-XGHATYIMSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7990

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 0.712 NPC476501
Intermediate Similarity 0.7063 NPC476497
Intermediate Similarity 0.7049 NPC470593
Intermediate Similarity 0.7049 NPC470594
Remote Similarity 0.6875 NPC309249
Remote Similarity 0.6875 NPC220111
Remote Similarity 0.6752 NPC267217
Remote Similarity 0.6752 NPC48127
Remote Similarity 0.6752 NPC8009
Remote Similarity 0.6752 NPC83047
Remote Similarity 0.6667 NPC36497
Remote Similarity 0.664 NPC96080
Remote Similarity 0.664 NPC99905
Remote Similarity 0.664 NPC208118
Remote Similarity 0.6585 NPC476502
Remote Similarity 0.6585 NPC476955
Remote Similarity 0.6583 NPC139778
Remote Similarity 0.6545 NPC312637
Remote Similarity 0.6538 NPC212106
Remote Similarity 0.6529 NPC474459
Remote Similarity 0.6491 NPC292819
Remote Similarity 0.6489 NPC476967
Remote Similarity 0.648 NPC475887
Remote Similarity 0.6475 NPC474452
Remote Similarity 0.6466 NPC262050
Remote Similarity 0.646 NPC155985
Remote Similarity 0.6452 NPC165396
Remote Similarity 0.6435 NPC252564
Remote Similarity 0.6434 NPC476503
Remote Similarity 0.6423 NPC28224
Remote Similarity 0.6423 NPC478137
Remote Similarity 0.6371 NPC135431
Remote Similarity 0.6348 NPC473537
Remote Similarity 0.6328 NPC476504
Remote Similarity 0.632 NPC209252
Remote Similarity 0.6311 NPC72753
Remote Similarity 0.6311 NPC472313
Remote Similarity 0.6306 NPC323156
Remote Similarity 0.6299 NPC475340
Remote Similarity 0.6293 NPC475249
Remote Similarity 0.6281 NPC470595
Remote Similarity 0.626 NPC66862
Remote Similarity 0.625 NPC86906
Remote Similarity 0.6239 NPC201712
Remote Similarity 0.621 NPC80834
Remote Similarity 0.621 NPC469968
Remote Similarity 0.6204 NPC474210
Remote Similarity 0.6186 NPC475518
Remote Similarity 0.6174 NPC174117
Remote Similarity 0.6168 NPC109533
Remote Similarity 0.6167 NPC470596
Remote Similarity 0.6154 NPC472458
Remote Similarity 0.6121 NPC476903
Remote Similarity 0.6121 NPC289140
Remote Similarity 0.6107 NPC473477
Remote Similarity 0.6098 NPC473994
Remote Similarity 0.6083 NPC241879
Remote Similarity 0.608 NPC477291
Remote Similarity 0.6077 NPC242692
Remote Similarity 0.6055 NPC323180
Remote Similarity 0.6033 NPC475239
Remote Similarity 0.6033 NPC212874
Remote Similarity 0.6032 NPC477963
Remote Similarity 0.6016 NPC221196
Remote Similarity 0.6016 NPC39485
Remote Similarity 0.6 NPC79238
Remote Similarity 0.6 NPC470592
Remote Similarity 0.6 NPC194750
Remote Similarity 0.6 NPC287638
Remote Similarity 0.6 NPC175419
Remote Similarity 0.6 NPC233274
Remote Similarity 0.5982 NPC21035
Remote Similarity 0.595 NPC97336
Remote Similarity 0.5938 NPC470538
Remote Similarity 0.5893 NPC119633
Remote Similarity 0.5893 NPC321340
Remote Similarity 0.5893 NPC270957
Remote Similarity 0.5893 NPC323958
Remote Similarity 0.5893 NPC171698
Remote Similarity 0.5833 NPC220379
Remote Similarity 0.5833 NPC476176
Remote Similarity 0.5827 NPC476498
Remote Similarity 0.5827 NPC124358
Remote Similarity 0.5825 NPC120167
Remote Similarity 0.5825 NPC473442
Remote Similarity 0.581 NPC272359
Remote Similarity 0.5806 NPC46981
Remote Similarity 0.5794 NPC212453
Remote Similarity 0.5794 NPC287764
Remote Similarity 0.578 NPC304194
Remote Similarity 0.578 NPC261616
Remote Similarity 0.5778 NPC237286
Remote Similarity 0.5755 NPC478105
Remote Similarity 0.5748 NPC34977
Remote Similarity 0.5748 NPC246399
Remote Similarity 0.5741 NPC471045
Remote Similarity 0.5738 NPC476755
Remote Similarity 0.5736 NPC476499
Remote Similarity 0.5727 NPC73515
Remote Similarity 0.5714 NPC296936
Remote Similarity 0.5688 NPC73013
Remote Similarity 0.5688 NPC477287
Remote Similarity 0.5688 NPC305835
Remote Similarity 0.568 NPC317534
Remote Similarity 0.5673 NPC127553
Remote Similarity 0.5673 NPC255050
Remote Similarity 0.5667 NPC210157
Remote Similarity 0.5667 NPC470591
Remote Similarity 0.5664 NPC75810
Remote Similarity 0.566 NPC74639
Remote Similarity 0.566 NPC477508
Remote Similarity 0.5648 NPC171658
Remote Similarity 0.5625 NPC473742
Remote Similarity 0.562 NPC91604
Remote Similarity 0.561 NPC176012
Remote Similarity 0.56 NPC233256
Remote Similarity 0.56 NPC195841

Drug Structure

External Identifiers

TTD   DAP000353
DrugBank   DB01338
ChEMBL   CHEMBL1201206
IUPHAR/BPS  
PharmaGKB   PA164764567
KEGG Drug  
PubChem CID   50192
ChEBI   8230
CAS Number  68399-58-6

Drug Properties

Molecular Weight  602.48
ALogP  -1.457
MLogP  4.43
XLogP  4.144
HDA  6
HBD  0
Rotatable Bonds  14
TPSA  59.08
RO5 Violation  0