Drug Information

Drug ID:  NPD2441
Drug Name:  Esomeprazole Sodium
Molecular Formula:  C17H18N3O3S.Na
Canonical SMILES:  COc1ccc2c(c1)[n-]c(n2)[S@@](=O)Cc1ncc(c(c1C)OC)C.[Na+]
Standard InCHI:  InChI=1S/C17H18N3O3S.Na/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;/q-1;+1/t24-;/m0./s1
Standard InCHIKey:  RYXPMWYHEBGTRV-JIDHJSLPSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2441

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 0.793 NPC316756
Intermediate Similarity 0.7149 NPC30540
Intermediate Similarity 0.713 NPC315957
Intermediate Similarity 0.704 NPC242923
Remote Similarity 0.6934 NPC206251
Remote Similarity 0.6934 NPC74382
Remote Similarity 0.6917 NPC39092
Remote Similarity 0.691 NPC187145
Remote Similarity 0.69 NPC308906
Remote Similarity 0.6895 NPC121772
Remote Similarity 0.6875 NPC174672
Remote Similarity 0.6832 NPC285635
Remote Similarity 0.6822 NPC224327
Remote Similarity 0.68 NPC174758
Remote Similarity 0.6796 NPC476518
Remote Similarity 0.6787 NPC232727
Remote Similarity 0.6763 NPC14651
Remote Similarity 0.6763 NPC121658
Remote Similarity 0.6756 NPC82548
Remote Similarity 0.6742 NPC176538
Remote Similarity 0.6683 NPC258773
Remote Similarity 0.6682 NPC267928
Remote Similarity 0.6667 NPC315822
Remote Similarity 0.6651 NPC222592
Remote Similarity 0.6651 NPC168486
Remote Similarity 0.6651 NPC111624
Remote Similarity 0.6623 NPC167860
Remote Similarity 0.6623 NPC274982
Remote Similarity 0.6623 NPC123976
Remote Similarity 0.6622 NPC285558
Remote Similarity 0.6608 NPC476465
Remote Similarity 0.659 NPC472289
Remote Similarity 0.6561 NPC13880
Remote Similarity 0.656 NPC76748
Remote Similarity 0.656 NPC134079
Remote Similarity 0.6553 NPC310118
Remote Similarity 0.6546 NPC472031
Remote Similarity 0.6546 NPC472066
Remote Similarity 0.6546 NPC472067
Remote Similarity 0.6545 NPC84853
Remote Similarity 0.6545 NPC307963
Remote Similarity 0.6542 NPC118776
Remote Similarity 0.6542 NPC219963
Remote Similarity 0.6542 NPC266551
Remote Similarity 0.6542 NPC161887
Remote Similarity 0.6538 NPC193267
Remote Similarity 0.6538 NPC213530
Remote Similarity 0.6535 NPC287208
Remote Similarity 0.653 NPC92111
Remote Similarity 0.6518 NPC19872
Remote Similarity 0.6514 NPC296527
Remote Similarity 0.6513 NPC153467
Remote Similarity 0.6494 NPC471603
Remote Similarity 0.6473 NPC177404
Remote Similarity 0.6466 NPC472068
Remote Similarity 0.6453 NPC12100
Remote Similarity 0.6452 NPC20249
Remote Similarity 0.6429 NPC1527
Remote Similarity 0.6422 NPC26679
Remote Similarity 0.6417 NPC110151
Remote Similarity 0.6414 NPC60621
Remote Similarity 0.6413 NPC251090
Remote Similarity 0.6406 NPC84478
Remote Similarity 0.6398 NPC17565
Remote Similarity 0.6389 NPC56271
Remote Similarity 0.6388 NPC295898
Remote Similarity 0.6364 NPC110741
Remote Similarity 0.6364 NPC185782
Remote Similarity 0.636 NPC245816
Remote Similarity 0.636 NPC476138
Remote Similarity 0.6359 NPC176127
Remote Similarity 0.6352 NPC316981
Remote Similarity 0.6351 NPC133140
Remote Similarity 0.6351 NPC195268
Remote Similarity 0.6345 NPC477805
Remote Similarity 0.6345 NPC477806
Remote Similarity 0.6345 NPC477796
Remote Similarity 0.6345 NPC477795
Remote Similarity 0.634 NPC170114
Remote Similarity 0.6339 NPC242209
Remote Similarity 0.6337 NPC160666
Remote Similarity 0.6332 NPC36229
Remote Similarity 0.6332 NPC16452
Remote Similarity 0.6332 NPC476581
Remote Similarity 0.6327 NPC187558
Remote Similarity 0.6298 NPC470549
Remote Similarity 0.6295 NPC280638
Remote Similarity 0.6292 NPC65277
Remote Similarity 0.6292 NPC122436
Remote Similarity 0.6288 NPC200836
Remote Similarity 0.6276 NPC17305
Remote Similarity 0.6272 NPC470586
Remote Similarity 0.6268 NPC25899
Remote Similarity 0.6266 NPC11464
Remote Similarity 0.6262 NPC26872
Remote Similarity 0.6256 NPC4071
Remote Similarity 0.6256 NPC287437
Remote Similarity 0.6256 NPC476578
Remote Similarity 0.6256 NPC476582
Remote Similarity 0.6255 NPC314954
Remote Similarity 0.6255 NPC162530
Remote Similarity 0.625 NPC226202
Remote Similarity 0.6244 NPC164664
Remote Similarity 0.624 NPC295452
Remote Similarity 0.624 NPC171393
Remote Similarity 0.6239 NPC208284
Remote Similarity 0.6234 NPC472111
Remote Similarity 0.6223 NPC469589
Remote Similarity 0.6217 NPC53144
Remote Similarity 0.6217 NPC475774
Remote Similarity 0.6216 NPC32771
Remote Similarity 0.6213 NPC296482
Remote Similarity 0.6213 NPC53069
Remote Similarity 0.6213 NPC202768
Remote Similarity 0.6203 NPC8022
Remote Similarity 0.6203 NPC470799
Remote Similarity 0.6201 NPC31930
Remote Similarity 0.6197 NPC113369
Remote Similarity 0.6195 NPC194967
Remote Similarity 0.619 NPC165349
Remote Similarity 0.619 NPC274291
Remote Similarity 0.619 NPC118832
Remote Similarity 0.619 NPC329708
Remote Similarity 0.619 NPC47059
Remote Similarity 0.619 NPC264166
Remote Similarity 0.6186 NPC266931
Remote Similarity 0.6184 NPC36168
Remote Similarity 0.6182 NPC284559
Remote Similarity 0.6179 NPC469554
Remote Similarity 0.6178 NPC150447
Remote Similarity 0.6176 NPC473513
Remote Similarity 0.6174 NPC211813
Remote Similarity 0.6172 NPC26850
Remote Similarity 0.6164 NPC323345
Remote Similarity 0.6164 NPC470164
Remote Similarity 0.6164 NPC477891
Remote Similarity 0.6161 NPC48192
Remote Similarity 0.616 NPC471614
Remote Similarity 0.6157 NPC130570
Remote Similarity 0.6157 NPC234197
Remote Similarity 0.6157 NPC477019
Remote Similarity 0.6151 NPC173080
Remote Similarity 0.6147 NPC223427
Remote Similarity 0.6144 NPC112206
Remote Similarity 0.6144 NPC264176
Remote Similarity 0.6144 NPC202605
Remote Similarity 0.6138 NPC260434
Remote Similarity 0.6137 NPC313189
Remote Similarity 0.6135 NPC99891
Remote Similarity 0.613 NPC469308
Remote Similarity 0.6128 NPC5145
Remote Similarity 0.6121 NPC475070
Remote Similarity 0.612 NPC101350
Remote Similarity 0.6119 NPC477634
Remote Similarity 0.6118 NPC476287
Remote Similarity 0.6114 NPC18487
Remote Similarity 0.6113 NPC101543
Remote Similarity 0.6113 NPC478013
Remote Similarity 0.6107 NPC60006
Remote Similarity 0.6106 NPC198673
Remote Similarity 0.6106 NPC106937
Remote Similarity 0.6104 NPC295228
Remote Similarity 0.6099 NPC46580
Remote Similarity 0.6092 NPC41982
Remote Similarity 0.6089 NPC141053
Remote Similarity 0.6087 NPC329747
Remote Similarity 0.608 NPC235685
Remote Similarity 0.6079 NPC131017
Remote Similarity 0.6078 NPC162484
Remote Similarity 0.6076 NPC171409
Remote Similarity 0.6076 NPC472098
Remote Similarity 0.6076 NPC96405
Remote Similarity 0.607 NPC168911
Remote Similarity 0.6066 NPC245348
Remote Similarity 0.6065 NPC476688
Remote Similarity 0.6065 NPC476686
Remote Similarity 0.6065 NPC105758
Remote Similarity 0.6059 NPC85273
Remote Similarity 0.6058 NPC250178
Remote Similarity 0.6057 NPC66777
Remote Similarity 0.6057 NPC471762
Remote Similarity 0.6054 NPC314573
Remote Similarity 0.605 NPC469592
Remote Similarity 0.605 NPC471080
Remote Similarity 0.6047 NPC278874
Remote Similarity 0.6041 NPC227908
Remote Similarity 0.6036 NPC62069
Remote Similarity 0.6027 NPC66083
Remote Similarity 0.6027 NPC96890
Remote Similarity 0.6027 NPC283152
Remote Similarity 0.6026 NPC224928
Remote Similarity 0.6024 NPC470889
Remote Similarity 0.6018 NPC144114
Remote Similarity 0.6017 NPC329793
Remote Similarity 0.6017 NPC303658
Remote Similarity 0.6016 NPC157931
Remote Similarity 0.6009 NPC314002
Remote Similarity 0.6009 NPC224632
Remote Similarity 0.6 NPC239954
Remote Similarity 0.6 NPC152768

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  367.10
ALogP  
MLogP  2.45
XLogP  -0.513
HDA  6
HBD  0
Rotatable Bonds  9
TPSA  79.46
RO5 Violation  0