Drug Information

Drug ID:  NPD2472
Drug Name:  Esomeprazole
Molecular Formula:  C17H19N3O3S
Canonical SMILES:  COc1ccc2c(c1)[nH]c(n2)[S@@](=O)Cc1ncc(c(c1C)OC)C
Standard InCHI:  InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1
Standard InCHIKey:  SUBDBMMJDZJVOS-DEOSSOPVSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD2472

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 0.9005 NPC316756
Intermediate Similarity 0.7754 NPC39092
Intermediate Similarity 0.7696 NPC232727
Intermediate Similarity 0.765 NPC176538
Intermediate Similarity 0.7543 NPC187145
Intermediate Similarity 0.75 NPC123976
Intermediate Similarity 0.75 NPC167860
Intermediate Similarity 0.7489 NPC121772
Intermediate Similarity 0.7489 NPC315957
Intermediate Similarity 0.7409 NPC19872
Intermediate Similarity 0.7403 NPC310118
Intermediate Similarity 0.7391 NPC213530
Intermediate Similarity 0.7391 NPC193267
Intermediate Similarity 0.7357 NPC471603
Intermediate Similarity 0.7354 NPC285558
Intermediate Similarity 0.7333 NPC30540
Intermediate Similarity 0.7257 NPC476465
Intermediate Similarity 0.7253 NPC60621
Intermediate Similarity 0.7246 NPC110151
Intermediate Similarity 0.7205 NPC26679
Intermediate Similarity 0.7203 NPC153467
Intermediate Similarity 0.7156 NPC76748
Intermediate Similarity 0.7156 NPC245816
Intermediate Similarity 0.7156 NPC476138
Intermediate Similarity 0.7149 NPC185782
Intermediate Similarity 0.7149 NPC13880
Intermediate Similarity 0.7136 NPC307963
Intermediate Similarity 0.7123 NPC92111
Intermediate Similarity 0.7119 NPC122436
Intermediate Similarity 0.711 NPC296527
Intermediate Similarity 0.7102 NPC171393
Intermediate Similarity 0.7102 NPC295452
Intermediate Similarity 0.7087 NPC208284
Intermediate Similarity 0.7074 NPC174672
Intermediate Similarity 0.7071 NPC314954
Intermediate Similarity 0.704 NPC267928
Intermediate Similarity 0.7039 NPC170114
Intermediate Similarity 0.7013 NPC242923
Intermediate Similarity 0.7008 NPC150447
Intermediate Similarity 0.7004 NPC223427
Intermediate Similarity 0.7 NPC174758
Remote Similarity 0.6996 NPC251090
Remote Similarity 0.6996 NPC470549
Remote Similarity 0.6991 NPC469308
Remote Similarity 0.6986 NPC74382
Remote Similarity 0.6986 NPC206251
Remote Similarity 0.6983 NPC469554
Remote Similarity 0.6982 NPC84853
Remote Similarity 0.6975 NPC130570
Remote Similarity 0.6974 NPC475070
Remote Similarity 0.6971 NPC285635
Remote Similarity 0.697 NPC5145
Remote Similarity 0.6966 NPC8022
Remote Similarity 0.6966 NPC470799
Remote Similarity 0.6957 NPC82548
Remote Similarity 0.6942 NPC260434
Remote Similarity 0.6917 NPC60006
Remote Similarity 0.6914 NPC101543
Remote Similarity 0.6911 NPC101350
Remote Similarity 0.691 NPC316981
Remote Similarity 0.6898 NPC295228
Remote Similarity 0.688 NPC476287
Remote Similarity 0.6878 NPC308906
Remote Similarity 0.6878 NPC224327
Remote Similarity 0.6875 NPC245348
Remote Similarity 0.6872 NPC160666
Remote Similarity 0.687 NPC235685
Remote Similarity 0.686 NPC315822
Remote Similarity 0.6854 NPC476518
Remote Similarity 0.6849 NPC84478
Remote Similarity 0.6847 NPC134079
Remote Similarity 0.6844 NPC242209
Remote Similarity 0.6828 NPC187558
Remote Similarity 0.6824 NPC11464
Remote Similarity 0.6824 NPC113369
Remote Similarity 0.6822 NPC274982
Remote Similarity 0.6822 NPC258773
Remote Similarity 0.6822 NPC121658
Remote Similarity 0.6822 NPC14651
Remote Similarity 0.6809 NPC266931
Remote Similarity 0.6804 NPC176127
Remote Similarity 0.6802 NPC472289
Remote Similarity 0.6798 NPC329747
Remote Similarity 0.6783 NPC41982
Remote Similarity 0.6773 NPC284678
Remote Similarity 0.6772 NPC56271
Remote Similarity 0.6758 NPC161887
Remote Similarity 0.6738 NPC287208
Remote Similarity 0.6737 NPC469592
Remote Similarity 0.6737 NPC471080
Remote Similarity 0.6732 NPC472066
Remote Similarity 0.6732 NPC472067
Remote Similarity 0.6732 NPC472031
Remote Similarity 0.6726 NPC131017
Remote Similarity 0.6725 NPC329793
Remote Similarity 0.6713 NPC111624
Remote Similarity 0.6712 NPC222592
Remote Similarity 0.6712 NPC168486
Remote Similarity 0.6711 NPC324149
Remote Similarity 0.6708 NPC227908
Remote Similarity 0.6693 NPC63971
Remote Similarity 0.6693 NPC91868
Remote Similarity 0.6682 NPC118776
Remote Similarity 0.6682 NPC46580
Remote Similarity 0.6681 NPC148183
Remote Similarity 0.6681 NPC152768
Remote Similarity 0.6681 NPC18487
Remote Similarity 0.6681 NPC106937
Remote Similarity 0.668 NPC74619
Remote Similarity 0.6667 NPC475910
Remote Similarity 0.6667 NPC292958
Remote Similarity 0.6654 NPC472068
Remote Similarity 0.6653 NPC304926
Remote Similarity 0.6653 NPC476041
Remote Similarity 0.6653 NPC471762
Remote Similarity 0.6653 NPC66777
Remote Similarity 0.6641 NPC63109
Remote Similarity 0.6639 NPC86078
Remote Similarity 0.6638 NPC162484
Remote Similarity 0.6637 NPC99666
Remote Similarity 0.6625 NPC469594
Remote Similarity 0.6621 NPC96890
Remote Similarity 0.6612 NPC17305
Remote Similarity 0.6612 NPC157931
Remote Similarity 0.6609 NPC470500
Remote Similarity 0.6609 NPC476167
Remote Similarity 0.6606 NPC266551
Remote Similarity 0.6606 NPC219963
Remote Similarity 0.6598 NPC250178
Remote Similarity 0.6597 NPC282247
Remote Similarity 0.6594 NPC243834
Remote Similarity 0.6594 NPC70956
Remote Similarity 0.6592 NPC314002
Remote Similarity 0.6583 NPC305984
Remote Similarity 0.6574 NPC1527
Remote Similarity 0.6565 NPC192315
Remote Similarity 0.6565 NPC72211
Remote Similarity 0.6562 NPC171171
Remote Similarity 0.6559 NPC115595
Remote Similarity 0.6553 NPC193777
Remote Similarity 0.6547 NPC204717
Remote Similarity 0.6542 NPC177404
Remote Similarity 0.6541 NPC478013
Remote Similarity 0.654 NPC471304
Remote Similarity 0.6524 NPC135887
Remote Similarity 0.6524 NPC199277
Remote Similarity 0.6518 NPC20249
Remote Similarity 0.6507 NPC326634
Remote Similarity 0.6504 NPC110741
Remote Similarity 0.6502 NPC220765
Remote Similarity 0.6496 NPC200836
Remote Similarity 0.6491 NPC133140
Remote Similarity 0.6491 NPC195268
Remote Similarity 0.6478 NPC70259
Remote Similarity 0.6473 NPC26543
Remote Similarity 0.6471 NPC477806
Remote Similarity 0.6471 NPC184964
Remote Similarity 0.6471 NPC477805
Remote Similarity 0.6471 NPC477795
Remote Similarity 0.6471 NPC477796
Remote Similarity 0.6468 NPC476581
Remote Similarity 0.6468 NPC36229
Remote Similarity 0.6468 NPC16452
Remote Similarity 0.6466 NPC287437
Remote Similarity 0.6465 NPC470203
Remote Similarity 0.6458 NPC478074
Remote Similarity 0.6457 NPC148889
Remote Similarity 0.645 NPC77555
Remote Similarity 0.6449 NPC280272
Remote Similarity 0.6441 NPC472111
Remote Similarity 0.6438 NPC249040
Remote Similarity 0.6435 NPC205934
Remote Similarity 0.6435 NPC43787
Remote Similarity 0.6429 NPC469589
Remote Similarity 0.6429 NPC314056
Remote Similarity 0.6429 NPC48938
Remote Similarity 0.6429 NPC201697
Remote Similarity 0.6426 NPC475774
Remote Similarity 0.6426 NPC53144
Remote Similarity 0.6425 NPC224764
Remote Similarity 0.642 NPC473041
Remote Similarity 0.642 NPC303658
Remote Similarity 0.642 NPC96321
Remote Similarity 0.6419 NPC470204
Remote Similarity 0.6417 NPC202768
Remote Similarity 0.6417 NPC128084
Remote Similarity 0.6417 NPC296482
Remote Similarity 0.6417 NPC94157
Remote Similarity 0.6417 NPC471614
Remote Similarity 0.6417 NPC53069
Remote Similarity 0.6413 NPC477633
Remote Similarity 0.6412 NPC53534
Remote Similarity 0.6411 NPC6215
Remote Similarity 0.641 NPC470586
Remote Similarity 0.6409 NPC314557
Remote Similarity 0.6407 NPC194967
Remote Similarity 0.6397 NPC21638
Remote Similarity 0.6395 NPC476578
Remote Similarity 0.6395 NPC476582
Remote Similarity 0.6395 NPC4071

Drug Structure

External Identifiers

TTD   DAP000726; DCL000524
DrugBank   DB00736
ChEMBL   CHEMBL1201320
IUPHAR/BPS   5488
PharmaGKB   PA10075
KEGG Drug   D07917
PubChem CID   9568614
ChEBI   50275
CAS Number  119141-88-7

Drug Properties

Molecular Weight  345.11
ALogP  0.2504
MLogP  2.56
XLogP  0.986
HDA  4
HBD  1
Rotatable Bonds  9
TPSA  96.31
RO5 Violation  0