NPASS drugs

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.

Range	Similarity Score Range
0-0.1	624
0.1-0.2	9440
0.2-0.3	5333
0.3-0.4	11218
0.4-0.5	2770
0.5-0.6	1301
0.6-0.7	200
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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

NPD2441 OpenBabel08211702172D 25 26 0 0 0 0 0 0 0 0999 V2000 0.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1369 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2709 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4049 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4049 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2709 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -3.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -4.7731 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.5000 -4.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1369 -4.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.9641 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 -0.0907 -1.8498 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 16 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 24 21 2 1 0 0 0 M CHG 2 20 -1 25 1 M END $$$$

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