NPASS drugs

Drug Information

Drug ID:	NPD1941
Drug Name:	Pantoprazole
Molecular Formula:	C16H15F2N3O4S
Canonical SMILES:	COc1c(OC)ccnc1CS(=O)c1nc2c([nH]1)cc(cc2)OC(F)F
Standard InCHI:	InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
Standard InCHIKey:	IQPSEEYGBUAQFF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1941

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	964
0.1-0.2	11392
0.2-0.3	8392
0.3-0.4	6416
0.4-0.5	2423
0.5-0.6	1103
0.6-0.7	195
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	1.0	NPC316756
Intermediate Similarity	0.7149	NPC19872
Intermediate Similarity	0.7097	NPC30540
Intermediate Similarity	0.7027	NPC20249
Intermediate Similarity	0.7012	NPC39092
Remote Similarity	0.697	NPC232727
Remote Similarity	0.696	NPC84853
Remote Similarity	0.6957	NPC187558
Remote Similarity	0.6926	NPC176538
Remote Similarity	0.691	NPC476138
Remote Similarity	0.691	NPC245816
Remote Similarity	0.6907	NPC185782
Remote Similarity	0.6891	NPC26679
Remote Similarity	0.6881	NPC258773
Remote Similarity	0.682	NPC471603
Remote Similarity	0.6812	NPC226202
Remote Similarity	0.6807	NPC123976
Remote Similarity	0.6807	NPC167860
Remote Similarity	0.6802	NPC187145
Remote Similarity	0.6797	NPC267928
Remote Similarity	0.6789	NPC1527
Remote Similarity	0.6781	NPC121772
Remote Similarity	0.6774	NPC314954
Remote Similarity	0.677	NPC472068
Remote Similarity	0.6741	NPC161887
Remote Similarity	0.674	NPC206251
Remote Similarity	0.674	NPC74382
Remote Similarity	0.6736	NPC8022
Remote Similarity	0.6736	NPC470799
Remote Similarity	0.673	NPC150447
Remote Similarity	0.6721	NPC213530
Remote Similarity	0.6721	NPC193267
Remote Similarity	0.6718	NPC472067
Remote Similarity	0.6718	NPC472031
Remote Similarity	0.6718	NPC472066
Remote Similarity	0.6713	NPC285635
Remote Similarity	0.6709	NPC315957
Remote Similarity	0.6693	NPC469554
Remote Similarity	0.6692	NPC56271
Remote Similarity	0.6667	NPC118776
Remote Similarity	0.6667	NPC110151
Remote Similarity	0.6667	NPC310118
Remote Similarity	0.6653	NPC476287
Remote Similarity	0.6638	NPC224327
Remote Similarity	0.6627	NPC101543
Remote Similarity	0.6609	NPC134079
Remote Similarity	0.6606	NPC476518
Remote Similarity	0.6599	NPC60621
Remote Similarity	0.6597	NPC285558
Remote Similarity	0.6593	NPC266551
Remote Similarity	0.6593	NPC219963
Remote Similarity	0.6587	NPC160666
Remote Similarity	0.6587	NPC260434
Remote Similarity	0.6577	NPC14651
Remote Similarity	0.6577	NPC121658
Remote Similarity	0.656	NPC153467
Remote Similarity	0.655	NPC295452
Remote Similarity	0.655	NPC171393
Remote Similarity	0.6518	NPC308906
Remote Similarity	0.6515	NPC287208
Remote Similarity	0.6515	NPC476465
Remote Similarity	0.6494	NPC110741
Remote Similarity	0.6484	NPC295228
Remote Similarity	0.648	NPC122436
Remote Similarity	0.6475	NPC316981
Remote Similarity	0.6473	NPC111624
Remote Similarity	0.6468	NPC13880
Remote Similarity	0.6461	NPC5145
Remote Similarity	0.6452	NPC292958
Remote Similarity	0.6449	NPC266931
Remote Similarity	0.6422	NPC296527
Remote Similarity	0.642	NPC174672
Remote Similarity	0.6402	NPC469308
Remote Similarity	0.6395	NPC76748
Remote Similarity	0.6394	NPC41982
Remote Similarity	0.6391	NPC284678
Remote Similarity	0.6387	NPC18487
Remote Similarity	0.6383	NPC307963
Remote Similarity	0.6368	NPC92111
Remote Similarity	0.6367	NPC242923
Remote Similarity	0.6367	NPC208284
Remote Similarity	0.6364	NPC471736
Remote Similarity	0.6357	NPC74619
Remote Similarity	0.6352	NPC174758
Remote Similarity	0.6349	NPC130570
Remote Similarity	0.6336	NPC477806
Remote Similarity	0.6336	NPC477795
Remote Similarity	0.6336	NPC477805
Remote Similarity	0.6336	NPC477796
Remote Similarity	0.6331	NPC170114
Remote Similarity	0.6329	NPC251090
Remote Similarity	0.6318	NPC476167
Remote Similarity	0.6316	NPC162530
Remote Similarity	0.6311	NPC82548
Remote Similarity	0.629	NPC470549
Remote Similarity	0.629	NPC50511
Remote Similarity	0.6281	NPC223427
Remote Similarity	0.6278	NPC26543
Remote Similarity	0.6276	NPC192315
Remote Similarity	0.6269	NPC235685
Remote Similarity	0.6265	NPC21461
Remote Similarity	0.6265	NPC288349
Remote Similarity	0.626	NPC148889
Remote Similarity	0.6255	NPC250178
Remote Similarity	0.6255	NPC475070
Remote Similarity	0.625	NPC471080
Remote Similarity	0.625	NPC469592
Remote Similarity	0.6245	NPC101350
Remote Similarity	0.6245	NPC308392
Remote Similarity	0.6235	NPC60006
Remote Similarity	0.6232	NPC478013
Remote Similarity	0.6215	NPC197141
Remote Similarity	0.6215	NPC469594
Remote Similarity	0.6206	NPC17305
Remote Similarity	0.6201	NPC315715
Remote Similarity	0.6201	NPC224764
Remote Similarity	0.62	NPC274982
Remote Similarity	0.6199	NPC258048
Remote Similarity	0.6198	NPC470586
Remote Similarity	0.6196	NPC245348
Remote Similarity	0.6194	NPC113369
Remote Similarity	0.6192	NPC242209
Remote Similarity	0.6189	NPC470500
Remote Similarity	0.6187	NPC315822
Remote Similarity	0.6184	NPC314557
Remote Similarity	0.618	NPC84478
Remote Similarity	0.6173	NPC135887
Remote Similarity	0.6173	NPC199277
Remote Similarity	0.6162	NPC53534
Remote Similarity	0.6161	NPC79911
Remote Similarity	0.616	NPC471614
Remote Similarity	0.6148	NPC475774
Remote Similarity	0.6147	NPC42979
Remote Similarity	0.6145	NPC473183
Remote Similarity	0.6145	NPC94157
Remote Similarity	0.6145	NPC152620
Remote Similarity	0.6144	NPC472289
Remote Similarity	0.6137	NPC176127
Remote Similarity	0.6134	NPC195268
Remote Similarity	0.6134	NPC133140
Remote Similarity	0.613	NPC182222
Remote Similarity	0.613	NPC24802
Remote Similarity	0.6129	NPC11464
Remote Similarity	0.6123	NPC314056
Remote Similarity	0.6122	NPC476581
Remote Similarity	0.6122	NPC36229
Remote Similarity	0.6122	NPC16452
Remote Similarity	0.6119	NPC63971
Remote Similarity	0.6119	NPC91868
Remote Similarity	0.6116	NPC25899
Remote Similarity	0.6116	NPC120798
Remote Similarity	0.6111	NPC12100
Remote Similarity	0.6109	NPC227908
Remote Similarity	0.6109	NPC36168
Remote Similarity	0.6092	NPC141053
Remote Similarity	0.6092	NPC180504
Remote Similarity	0.6091	NPC329747
Remote Similarity	0.6085	NPC473185
Remote Similarity	0.6085	NPC478012
Remote Similarity	0.6085	NPC478011
Remote Similarity	0.6083	NPC131017
Remote Similarity	0.6081	NPC63109
Remote Similarity	0.608	NPC53069
Remote Similarity	0.608	NPC296482
Remote Similarity	0.608	NPC202768
Remote Similarity	0.6071	NPC148183
Remote Similarity	0.6071	NPC152768
Remote Similarity	0.6069	NPC473184
Remote Similarity	0.6067	NPC324149
Remote Similarity	0.6066	NPC303374
Remote Similarity	0.6064	NPC314176
Remote Similarity	0.6062	NPC471762
Remote Similarity	0.6062	NPC66777
Remote Similarity	0.6055	NPC280272
Remote Similarity	0.6052	NPC222592
Remote Similarity	0.6052	NPC168486
Remote Similarity	0.6049	NPC476578
Remote Similarity	0.6049	NPC476582
Remote Similarity	0.6049	NPC4071
Remote Similarity	0.6047	NPC473513
Remote Similarity	0.6042	NPC106937
Remote Similarity	0.6039	NPC86078
Remote Similarity	0.6038	NPC477861
Remote Similarity	0.6034	NPC46580
Remote Similarity	0.6025	NPC477019
Remote Similarity	0.6025	NPC234197
Remote Similarity	0.6025	NPC329793
Remote Similarity	0.6023	NPC157931
Remote Similarity	0.6023	NPC107160
Remote Similarity	0.6018	NPC48192
Remote Similarity	0.6017	NPC95898
Remote Similarity	0.6017	NPC326634
Remote Similarity	0.6016	NPC96405
Remote Similarity	0.6016	NPC171409
Remote Similarity	0.6015	NPC475253
Remote Similarity	0.6008	NPC242928
Remote Similarity	0.6008	NPC313189
Remote Similarity	0.6007	NPC477633
Remote Similarity	0.6	NPC31930
Remote Similarity	0.6	NPC48938

Drug Structure

NPD1941 OpenBabel08211701392D 27 29 0 0 0 0 0 0 0 0999 V2000 -6.0878 3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.6910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.6910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 3.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 3.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 19 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 16 26 1 0 0 0 0 21 27 1 0 0 0 0 22 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000724
DrugBank	DB00213
ChEMBL	CHEMBL1502
IUPHAR/BPS	7260
PharmaGKB	PA450774
KEGG Drug	D05353
PubChem CID	4679
ChEBI	7915
CAS Number	102625-70-7

Drug Properties

Molecular Weight	383.08
ALogP	-0.2635
MLogP	2.12
XLogP	1.032
HDA	4
HBD	1
Rotatable Bonds	11
TPSA	105.54
RO5 Violation	0