NPASS drugs

Drug Information

Drug ID:	NPD24
Drug Name:	Esomeprazole Strontium
Molecular Formula:	2C17H18N3O3S.4H2O.Sr
Canonical SMILES:	COc1ccc2c(c1)[n-]c(n2)[S@@](=O)Cc1ncc(c(c1C)OC)C.COc1ccc2c(c1)[n-]c(n2)[S@@](=O)Cc1ncc(c(c1C)OC)C.O.O.O.O.[Sr+2]
Standard InCHI:	InChI=1S/2C17H18N3O3S.4H2O.Sr/c21-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;;/h25-8H,9H2,1-4H3;41H2;/q2-1;;;;;+2/t2*24-;;;;;/m00...../s1
Standard InCHIKey:	NCGHIAKEJNQSMS-QLGOZJDFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD24

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	636
0.1-0.2	8144
0.2-0.3	6508
0.3-0.4	11500
0.4-0.5	2810
0.5-0.6	1169
0.6-0.7	122
0.7-0.8	1
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	0.751	NPC316756
Remote Similarity	0.688	NPC242923
Remote Similarity	0.6787	NPC30540
Remote Similarity	0.675	NPC308906
Remote Similarity	0.6706	NPC39092
Remote Similarity	0.6667	NPC315957
Remote Similarity	0.6559	NPC187145
Remote Similarity	0.6549	NPC206251
Remote Similarity	0.6549	NPC74382
Remote Similarity	0.6513	NPC174672
Remote Similarity	0.6494	NPC477634
Remote Similarity	0.6453	NPC121772
Remote Similarity	0.6444	NPC174758
Remote Similarity	0.6435	NPC285635
Remote Similarity	0.6402	NPC82548
Remote Similarity	0.64	NPC315822
Remote Similarity	0.638	NPC14651
Remote Similarity	0.638	NPC121658
Remote Similarity	0.6376	NPC224327
Remote Similarity	0.6356	NPC232727
Remote Similarity	0.6349	NPC123976
Remote Similarity	0.6349	NPC167860
Remote Similarity	0.6345	NPC285558
Remote Similarity	0.6341	NPC193267
Remote Similarity	0.6341	NPC213530
Remote Similarity	0.6335	NPC476518
Remote Similarity	0.6327	NPC12100
Remote Similarity	0.6314	NPC176538
Remote Similarity	0.6306	NPC258773
Remote Similarity	0.6298	NPC472066
Remote Similarity	0.6298	NPC472031
Remote Similarity	0.6298	NPC472067
Remote Similarity	0.629	NPC310118
Remote Similarity	0.6286	NPC274982
Remote Similarity	0.6284	NPC472068
Remote Similarity	0.6283	NPC168486
Remote Similarity	0.6283	NPC222592
Remote Similarity	0.6275	NPC17565
Remote Similarity	0.6266	NPC476465
Remote Similarity	0.6255	NPC267928
Remote Similarity	0.625	NPC478013
Remote Similarity	0.6234	NPC472289
Remote Similarity	0.6231	NPC477795
Remote Similarity	0.6231	NPC477806
Remote Similarity	0.6231	NPC477805
Remote Similarity	0.6231	NPC477796
Remote Similarity	0.623	NPC471603
Remote Similarity	0.623	NPC110151
Remote Similarity	0.622	NPC160666
Remote Similarity	0.6212	NPC56271
Remote Similarity	0.6205	NPC111624
Remote Similarity	0.6198	NPC287208
Remote Similarity	0.6197	NPC307963
Remote Similarity	0.6197	NPC84853
Remote Similarity	0.6192	NPC295898
Remote Similarity	0.619	NPC153467
Remote Similarity	0.6184	NPC266551
Remote Similarity	0.6184	NPC219963
Remote Similarity	0.6184	NPC161887
Remote Similarity	0.6184	NPC118776
Remote Similarity	0.6175	NPC65277
Remote Similarity	0.6172	NPC141053
Remote Similarity	0.617	NPC280638
Remote Similarity	0.6144	NPC13880
Remote Similarity	0.6142	NPC314954
Remote Similarity	0.6141	NPC16452
Remote Similarity	0.6141	NPC36229
Remote Similarity	0.6141	NPC476581
Remote Similarity	0.614	NPC314056
Remote Similarity	0.6137	NPC134079
Remote Similarity	0.6137	NPC76748
Remote Similarity	0.6113	NPC477630
Remote Similarity	0.6113	NPC477635
Remote Similarity	0.6111	NPC92111
Remote Similarity	0.6109	NPC177404
Remote Similarity	0.6109	NPC19872
Remote Similarity	0.6107	NPC469589
Remote Similarity	0.6104	NPC20249
Remote Similarity	0.6096	NPC60621
Remote Similarity	0.6094	NPC296527
Remote Similarity	0.6094	NPC110741
Remote Similarity	0.6089	NPC170114
Remote Similarity	0.6085	NPC133140
Remote Similarity	0.6085	NPC195268
Remote Similarity	0.6076	NPC251090
Remote Similarity	0.6076	NPC242209
Remote Similarity	0.6074	NPC150447
Remote Similarity	0.6071	NPC1527
Remote Similarity	0.607	NPC469554
Remote Similarity	0.6069	NPC295452
Remote Similarity	0.6069	NPC171393
Remote Similarity	0.6067	NPC476578
Remote Similarity	0.6067	NPC476582
Remote Similarity	0.6067	NPC4071
Remote Similarity	0.6067	NPC187558
Remote Similarity	0.6054	NPC471614
Remote Similarity	0.6049	NPC472111
Remote Similarity	0.6048	NPC470549
Remote Similarity	0.6047	NPC130570
Remote Similarity	0.6043	NPC478012
Remote Similarity	0.6043	NPC478011
Remote Similarity	0.6033	NPC200836
Remote Similarity	0.6032	NPC26679
Remote Similarity	0.6032	NPC296482
Remote Similarity	0.6032	NPC202768
Remote Similarity	0.6032	NPC53069
Remote Similarity	0.6032	NPC202605
Remote Similarity	0.6032	NPC17305
Remote Similarity	0.6032	NPC316981
Remote Similarity	0.6032	NPC112206
Remote Similarity	0.6031	NPC99891
Remote Similarity	0.6022	NPC314176
Remote Similarity	0.6021	NPC477633
Remote Similarity	0.6017	NPC31930
Remote Similarity	0.6017	NPC470586
Remote Similarity	0.6008	NPC329708
Remote Similarity	0.6008	NPC118832
Remote Similarity	0.6008	NPC165349
Remote Similarity	0.6008	NPC264166
Remote Similarity	0.6008	NPC274291
Remote Similarity	0.6008	NPC101543
Remote Similarity	0.6008	NPC47059
Remote Similarity	0.6	NPC295228
Remote Similarity	0.5993	NPC41982
Remote Similarity	0.5993	NPC26543
Remote Similarity	0.5992	NPC469792
Remote Similarity	0.5991	NPC84478
Remote Similarity	0.5976	NPC185782
Remote Similarity	0.5968	NPC96405
Remote Similarity	0.5968	NPC171409
Remote Similarity	0.5967	NPC245816
Remote Similarity	0.5967	NPC475774
Remote Similarity	0.5967	NPC53144
Remote Similarity	0.5967	NPC476138
Remote Similarity	0.5959	NPC313189
Remote Similarity	0.5952	NPC250178
Remote Similarity	0.5951	NPC290689
Remote Similarity	0.5951	NPC11464
Remote Similarity	0.5951	NPC113369
Remote Similarity	0.5948	NPC176127
Remote Similarity	0.5944	NPC266931
Remote Similarity	0.5944	NPC162530
Remote Similarity	0.5936	NPC473513
Remote Similarity	0.5934	NPC287437
Remote Similarity	0.5929	NPC477533
Remote Similarity	0.5929	NPC128115
Remote Similarity	0.5927	NPC208284
Remote Similarity	0.5926	NPC211813
Remote Similarity	0.5924	NPC226202
Remote Similarity	0.5922	NPC122436
Remote Similarity	0.5919	NPC25899
Remote Similarity	0.5913	NPC173080
Remote Similarity	0.5909	NPC36168
Remote Similarity	0.5905	NPC477891
Remote Similarity	0.5904	NPC264176
Remote Similarity	0.5903	NPC164664
Remote Similarity	0.5902	NPC223427
Remote Similarity	0.5896	NPC470799
Remote Similarity	0.5896	NPC8022
Remote Similarity	0.5894	NPC101350
Remote Similarity	0.5894	NPC135549
Remote Similarity	0.589	NPC32771
Remote Similarity	0.5887	NPC5145
Remote Similarity	0.588	NPC471080
Remote Similarity	0.588	NPC469592
Remote Similarity	0.5878	NPC475070
Remote Similarity	0.5875	NPC2497
Remote Similarity	0.5868	NPC18487
Remote Similarity	0.5858	NPC106937
Remote Similarity	0.5856	NPC235685
Remote Similarity	0.5855	NPC284559
Remote Similarity	0.5854	NPC470164
Remote Similarity	0.5854	NPC323345
Remote Similarity	0.5853	NPC107160
Remote Similarity	0.5851	NPC77555
Remote Similarity	0.585	NPC469594
Remote Similarity	0.5844	NPC234197
Remote Similarity	0.5844	NPC477019
Remote Similarity	0.5843	NPC472434
Remote Similarity	0.584	NPC472098
Remote Similarity	0.5839	NPC478006
Remote Similarity	0.5837	NPC26872
Remote Similarity	0.583	NPC66777
Remote Similarity	0.583	NPC471762
Remote Similarity	0.583	NPC26850
Remote Similarity	0.5827	NPC136924
Remote Similarity	0.5823	NPC85273
Remote Similarity	0.5822	NPC48192
Remote Similarity	0.5821	NPC477420
Remote Similarity	0.5821	NPC477418
Remote Similarity	0.582	NPC469308
Remote Similarity	0.582	NPC46970
Remote Similarity	0.5817	NPC282247
Remote Similarity	0.5814	NPC60006
Remote Similarity	0.5814	NPC227908
Remote Similarity	0.581	NPC476041
Remote Similarity	0.581	NPC304926
Remote Similarity	0.5809	NPC194967
Remote Similarity	0.5805	NPC314573
Remote Similarity	0.5805	NPC179896

Drug Structure

NPD24 OpenBabel08201723032D 61 60 0 0 0 0 0 0 0 0999 V2000 10.1369 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1369 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1369 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1369 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6369 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1369 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6369 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 -3.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 -1.6910 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6.1369 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1369 -5.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6369 -2.5000 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 11.1369 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1369 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7738 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6369 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9078 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0418 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0418 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6369 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1369 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6369 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9078 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1758 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1758 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1369 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6369 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6369 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6369 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2247 -3.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2247 -4.7731 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 15.1369 -4.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7738 -4.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6369 -3.9641 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 1.3660 -8.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0029 -8.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -8.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7350 -8.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -2.4642 0.0000 Sr 0 2 0 0 0 15 0 0 0 0 0 0 2.2321 -7.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8690 -7.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1369 -7.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -7.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -7.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6010 -7.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8690 -7.9641 0.0000 H 0 0 0 0 0 0 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 25 34 1 0 0 0 0 26 35 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 31 36 2 0 0 0 0 31 38 1 0 0 0 0 32 34 1 0 0 0 0 32 42 2 0 0 0 0 33 39 1 0 0 0 0 33 48 1 0 0 0 0 34 40 2 0 0 0 0 35 39 2 0 0 0 0 35 40 1 0 0 0 0 36 46 1 0 0 0 0 37 38 2 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 39 42 1 0 0 0 0 40 47 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 41 48 1 0 0 0 0 48 45 2 1 0 0 0 49 54 1 0 0 0 0 49 55 1 0 0 0 0 50 56 1 0 0 0 0 50 57 1 0 0 0 0 51 58 1 0 0 0 0 51 59 1 0 0 0 0 52 60 1 0 0 0 0 52 61 1 0 0 0 0 M CHG 3 20 -1 44 -1 53 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	848.16
ALogP
MLogP	3.11
XLogP	-2.894
HDA	16
HBD	4
Rotatable Bonds	18
TPSA	158.92
RO5 Violation	1