Drug Information

Drug ID:  NPD7682
Drug Name:  Naldemedine Tosylate
Molecular Formula:  C32H34N4O6.C7H8O3S
Canonical SMILES:  OC(=NC(c1onc(n1)c1ccccc1)(C)C)C1=C(O)[C@H]2[C@]34[C@](C1)(O)[C@@H](Cc1c4c(O2)c(O)cc1)N(CC3)CC1CC1.Cc1ccc(cc1)S(=O)(=O)O
Standard InCHI:  InChI=1S/C32H34N4O6.C7H8O3S/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39);2-5H,1H3,(H,8,9,10)/t22-,26+,31+,32-;/m1./s1
Standard InCHIKey:  WCYDLROFMZJJLE-RTMHEQJQSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7682

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 0.7148 NPC476997
Intermediate Similarity 0.7121 NPC476996
Intermediate Similarity 0.7121 NPC476998
Intermediate Similarity 0.7088 NPC476995
Intermediate Similarity 0.7082 NPC476994
Remote Similarity 0.6963 NPC189079
Remote Similarity 0.6953 NPC46970
Remote Similarity 0.695 NPC237978
Remote Similarity 0.6926 NPC133609
Remote Similarity 0.6908 NPC255800
Remote Similarity 0.6908 NPC96584
Remote Similarity 0.6897 NPC476999
Remote Similarity 0.6887 NPC122463
Remote Similarity 0.6836 NPC136924
Remote Similarity 0.6834 NPC35761
Remote Similarity 0.6832 NPC201508
Remote Similarity 0.6765 NPC472031
Remote Similarity 0.6765 NPC472067
Remote Similarity 0.6765 NPC472066
Remote Similarity 0.6755 NPC277351
Remote Similarity 0.675 NPC315467
Remote Similarity 0.6736 NPC305847
Remote Similarity 0.673 NPC469792
Remote Similarity 0.6726 NPC478010
Remote Similarity 0.6726 NPC478009
Remote Similarity 0.6708 NPC302449
Remote Similarity 0.6704 NPC477806
Remote Similarity 0.6704 NPC477795
Remote Similarity 0.6704 NPC477796
Remote Similarity 0.6704 NPC477805
Remote Similarity 0.6691 NPC472068
Remote Similarity 0.6655 NPC129897
Remote Similarity 0.6642 NPC160666
Remote Similarity 0.6641 NPC471615
Remote Similarity 0.6641 NPC308906
Remote Similarity 0.6628 NPC280272
Remote Similarity 0.6617 NPC131486
Remote Similarity 0.6582 NPC51854
Remote Similarity 0.6565 NPC118121
Remote Similarity 0.6545 NPC9729
Remote Similarity 0.6544 NPC477395
Remote Similarity 0.6538 NPC473822
Remote Similarity 0.6538 NPC204446
Remote Similarity 0.6537 NPC251160
Remote Similarity 0.6529 NPC260909
Remote Similarity 0.6528 NPC314176
Remote Similarity 0.652 NPC15406
Remote Similarity 0.6511 NPC244543
Remote Similarity 0.651 NPC470931
Remote Similarity 0.6506 NPC208898
Remote Similarity 0.6505 NPC237901
Remote Similarity 0.6505 NPC195788
Remote Similarity 0.6496 NPC284141
Remote Similarity 0.6493 NPC478011
Remote Similarity 0.6493 NPC478012
Remote Similarity 0.6491 NPC200888
Remote Similarity 0.6481 NPC272549
Remote Similarity 0.6477 NPC284685
Remote Similarity 0.6477 NPC478006
Remote Similarity 0.6473 NPC202605
Remote Similarity 0.6473 NPC112206
Remote Similarity 0.6473 NPC203168
Remote Similarity 0.6471 NPC474595
Remote Similarity 0.6468 NPC151470
Remote Similarity 0.6468 NPC471489
Remote Similarity 0.6468 NPC64576
Remote Similarity 0.6468 NPC254045
Remote Similarity 0.6468 NPC201055
Remote Similarity 0.6462 NPC471531
Remote Similarity 0.6459 NPC290689
Remote Similarity 0.6459 NPC219664
Remote Similarity 0.6458 NPC473183
Remote Similarity 0.6454 NPC191489
Remote Similarity 0.6452 NPC478093
Remote Similarity 0.6452 NPC78284
Remote Similarity 0.645 NPC148409
Remote Similarity 0.6448 NPC474594
Remote Similarity 0.6447 NPC210296
Remote Similarity 0.6447 NPC217554
Remote Similarity 0.644 NPC234318
Remote Similarity 0.6439 NPC77878
Remote Similarity 0.6439 NPC183537
Remote Similarity 0.6426 NPC478091
Remote Similarity 0.6426 NPC478092
Remote Similarity 0.6426 NPC473589
Remote Similarity 0.6426 NPC30182
Remote Similarity 0.6423 NPC320088
Remote Similarity 0.642 NPC469589
Remote Similarity 0.6412 NPC469594
Remote Similarity 0.6411 NPC318805
Remote Similarity 0.6411 NPC41122
Remote Similarity 0.6407 NPC473182
Remote Similarity 0.6395 NPC476651
Remote Similarity 0.6394 NPC477531
Remote Similarity 0.6391 NPC473449
Remote Similarity 0.6388 NPC46451
Remote Similarity 0.6388 NPC250178
Remote Similarity 0.6387 NPC124657
Remote Similarity 0.6384 NPC473184
Remote Similarity 0.6381 NPC252251
Remote Similarity 0.6375 NPC161804
Remote Similarity 0.6374 NPC474183
Remote Similarity 0.6374 NPC82472
Remote Similarity 0.6374 NPC11408
Remote Similarity 0.6371 NPC242923
Remote Similarity 0.6367 NPC202503
Remote Similarity 0.6367 NPC248642
Remote Similarity 0.6367 NPC304183
Remote Similarity 0.6367 NPC2497
Remote Similarity 0.6364 NPC100734
Remote Similarity 0.6364 NPC315634
Remote Similarity 0.6364 NPC475654
Remote Similarity 0.6364 NPC88923
Remote Similarity 0.636 NPC85381
Remote Similarity 0.636 NPC295228
Remote Similarity 0.636 NPC158376
Remote Similarity 0.636 NPC306555
Remote Similarity 0.636 NPC117188
Remote Similarity 0.636 NPC145832
Remote Similarity 0.636 NPC12053
Remote Similarity 0.636 NPC205421
Remote Similarity 0.636 NPC474931
Remote Similarity 0.636 NPC81218
Remote Similarity 0.6357 NPC209174
Remote Similarity 0.6357 NPC471561
Remote Similarity 0.6357 NPC24019
Remote Similarity 0.6352 NPC99179
Remote Similarity 0.6352 NPC220961
Remote Similarity 0.6351 NPC209981
Remote Similarity 0.635 NPC467439
Remote Similarity 0.635 NPC100079
Remote Similarity 0.635 NPC23614
Remote Similarity 0.6349 NPC17677
Remote Similarity 0.6348 NPC318068
Remote Similarity 0.6343 NPC473458
Remote Similarity 0.6343 NPC471513
Remote Similarity 0.6341 NPC156576
Remote Similarity 0.6341 NPC276674
Remote Similarity 0.6341 NPC33902
Remote Similarity 0.6341 NPC75179
Remote Similarity 0.6335 NPC314882
Remote Similarity 0.6335 NPC162653
Remote Similarity 0.6332 NPC101312
Remote Similarity 0.6331 NPC237579
Remote Similarity 0.6331 NPC477396
Remote Similarity 0.6331 NPC22115
Remote Similarity 0.6331 NPC275680
Remote Similarity 0.6328 NPC164374
Remote Similarity 0.6328 NPC137929
Remote Similarity 0.6326 NPC288110
Remote Similarity 0.6323 NPC471303
Remote Similarity 0.6322 NPC149471
Remote Similarity 0.6322 NPC271215
Remote Similarity 0.6321 NPC67401
Remote Similarity 0.6318 NPC477393
Remote Similarity 0.6314 NPC470785
Remote Similarity 0.6314 NPC470784
Remote Similarity 0.6312 NPC478080
Remote Similarity 0.6312 NPC314552
Remote Similarity 0.6311 NPC320223
Remote Similarity 0.6311 NPC114364
Remote Similarity 0.631 NPC66909
Remote Similarity 0.6308 NPC471532
Remote Similarity 0.6304 NPC472111
Remote Similarity 0.6303 NPC324144
Remote Similarity 0.6302 NPC10653
Remote Similarity 0.6302 NPC318525
Remote Similarity 0.6302 NPC174049
Remote Similarity 0.6301 NPC116284
Remote Similarity 0.63 NPC108342
Remote Similarity 0.6299 NPC25897
Remote Similarity 0.6298 NPC235076
Remote Similarity 0.6296 NPC477397
Remote Similarity 0.6296 NPC470821
Remote Similarity 0.6295 NPC280638
Remote Similarity 0.6295 NPC471563
Remote Similarity 0.6292 NPC210140
Remote Similarity 0.629 NPC212237
Remote Similarity 0.629 NPC116465
Remote Similarity 0.6286 NPC126284
Remote Similarity 0.6285 NPC50548
Remote Similarity 0.6281 NPC89549
Remote Similarity 0.6278 NPC477532
Remote Similarity 0.6277 NPC184680
Remote Similarity 0.6277 NPC189903
Remote Similarity 0.6277 NPC182907
Remote Similarity 0.6276 NPC78222
Remote Similarity 0.6276 NPC196447
Remote Similarity 0.6276 NPC477563
Remote Similarity 0.6276 NPC13504
Remote Similarity 0.6276 NPC96603
Remote Similarity 0.6276 NPC136508
Remote Similarity 0.6276 NPC253043
Remote Similarity 0.6276 NPC212794
Remote Similarity 0.6276 NPC306843
Remote Similarity 0.6275 NPC31930
Remote Similarity 0.6271 NPC116701
Remote Similarity 0.627 NPC473053
Remote Similarity 0.6269 NPC188420
Remote Similarity 0.6265 NPC474904

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  570.25
ALogP  -0.882
MLogP  3.88
XLogP  4.78
HDA  6
HBD  4
Rotatable Bonds  12
TPSA  144.67
RO5 Violation  0