NPASS drugs

Drug Information

Drug ID:	NPD1906
Drug Name:	Pantoprazole Sodium
Molecular Formula:	C16H14F2N3O4S.Na
Canonical SMILES:	COc1c(OC)ccnc1CS(=O)c1[n-]c2c(n1)ccc(c2)OC(F)F.[Na+]
Standard InCHI:	InChI=1S/C16H14F2N3O4S.Na/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;/q-1;+1
Standard InCHIKey:	YNWDKZIIWCEDEE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1906

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	909
0.1-0.2	11286
0.2-0.3	8918
0.3-0.4	6444
0.4-0.5	2632
0.5-0.6	637
0.6-0.7	63
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8864	NPC316756
Remote Similarity	0.6977	NPC20249
Remote Similarity	0.6914	NPC30540
Remote Similarity	0.6757	NPC226202
Remote Similarity	0.6745	NPC258773
Remote Similarity	0.6682	NPC206251
Remote Similarity	0.6682	NPC74382
Remote Similarity	0.6651	NPC1527
Remote Similarity	0.6587	NPC472068
Remote Similarity	0.6577	NPC224327
Remote Similarity	0.6571	NPC285635
Remote Similarity	0.6542	NPC476518
Remote Similarity	0.6535	NPC472066
Remote Similarity	0.6535	NPC472031
Remote Similarity	0.6535	NPC472067
Remote Similarity	0.6533	NPC84853
Remote Similarity	0.653	NPC219963
Remote Similarity	0.653	NPC266551
Remote Similarity	0.653	NPC118776
Remote Similarity	0.653	NPC161887
Remote Similarity	0.6527	NPC308906
Remote Similarity	0.6512	NPC121658
Remote Similarity	0.6512	NPC14651
Remote Similarity	0.6463	NPC187558
Remote Similarity	0.6447	NPC267928
Remote Similarity	0.6406	NPC111624
Remote Similarity	0.6371	NPC242923
Remote Similarity	0.6364	NPC315957
Remote Similarity	0.6356	NPC110741
Remote Similarity	0.6327	NPC134079
Remote Similarity	0.6318	NPC56271
Remote Similarity	0.6314	NPC287208
Remote Similarity	0.6293	NPC19872
Remote Similarity	0.6235	NPC39092
Remote Similarity	0.6223	NPC121772
Remote Similarity	0.6218	NPC174672
Remote Similarity	0.6211	NPC477806
Remote Similarity	0.6211	NPC477796
Remote Similarity	0.6211	NPC477805
Remote Similarity	0.6211	NPC477795
Remote Similarity	0.621	NPC187145
Remote Similarity	0.6183	NPC162530
Remote Similarity	0.6173	NPC12100
Remote Similarity	0.616	NPC471736
Remote Similarity	0.6151	NPC185782
Remote Similarity	0.6151	NPC174758
Remote Similarity	0.6144	NPC476138
Remote Similarity	0.6144	NPC245816
Remote Similarity	0.6141	NPC26679
Remote Similarity	0.6128	NPC232727
Remote Similarity	0.6109	NPC308392
Remote Similarity	0.6109	NPC82548
Remote Similarity	0.6107	NPC473513
Remote Similarity	0.6085	NPC176538
Remote Similarity	0.6082	NPC197141
Remote Similarity	0.6071	NPC160666
Remote Similarity	0.6059	NPC470586
Remote Similarity	0.6037	NPC25899
Remote Similarity	0.6016	NPC173080
Remote Similarity	0.6009	NPC79911
Remote Similarity	0.6008	NPC471603
Remote Similarity	0.6	NPC274982
Remote Similarity	0.6	NPC8022
Remote Similarity	0.6	NPC470799
Remote Similarity	0.5992	NPC314954
Remote Similarity	0.5992	NPC315822
Remote Similarity	0.5992	NPC123976
Remote Similarity	0.5992	NPC167860
Remote Similarity	0.5992	NPC17565
Remote Similarity	0.5991	NPC195268
Remote Similarity	0.5991	NPC133140
Remote Similarity	0.5983	NPC16452
Remote Similarity	0.5983	NPC476581
Remote Similarity	0.5983	NPC36229
Remote Similarity	0.5973	NPC222592
Remote Similarity	0.5973	NPC168486
Remote Similarity	0.5965	NPC284559
Remote Similarity	0.5963	NPC120798
Remote Similarity	0.596	NPC65277
Remote Similarity	0.5953	NPC36168
Remote Similarity	0.5943	NPC316981
Remote Similarity	0.5941	NPC475774
Remote Similarity	0.5936	NPC48192
Remote Similarity	0.5933	NPC150447
Remote Similarity	0.5931	NPC472289
Remote Similarity	0.5927	NPC193267
Remote Similarity	0.5927	NPC213530
Remote Similarity	0.5922	NPC469554
Remote Similarity	0.5918	NPC476287
Remote Similarity	0.5917	NPC285558
Remote Similarity	0.5915	NPC13880
Remote Similarity	0.5913	NPC153467
Remote Similarity	0.5909	NPC476465
Remote Similarity	0.5907	NPC476582
Remote Similarity	0.5907	NPC4071
Remote Similarity	0.5907	NPC471614
Remote Similarity	0.5907	NPC476578
Remote Similarity	0.5898	NPC141053
Remote Similarity	0.5889	NPC110151
Remote Similarity	0.5882	NPC21461
Remote Similarity	0.588	NPC17305
Remote Similarity	0.588	NPC310118
Remote Similarity	0.5878	NPC296482
Remote Similarity	0.5878	NPC202768
Remote Similarity	0.5878	NPC53069
Remote Similarity	0.5867	NPC95898
Remote Similarity	0.5862	NPC296527
Remote Similarity	0.5859	NPC101543
Remote Similarity	0.5858	NPC31930
Remote Similarity	0.5854	NPC266931
Remote Similarity	0.584	NPC18487
Remote Similarity	0.5837	NPC76748
Remote Similarity	0.583	NPC307963
Remote Similarity	0.582	NPC260434
Remote Similarity	0.5818	NPC478013
Remote Similarity	0.5817	NPC60621
Remote Similarity	0.5816	NPC234197
Remote Similarity	0.5816	NPC477019
Remote Similarity	0.5813	NPC171409
Remote Similarity	0.5813	NPC96405
Remote Similarity	0.5813	NPC202605
Remote Similarity	0.5813	NPC112206
Remote Similarity	0.5812	NPC92111
Remote Similarity	0.5802	NPC313189
Remote Similarity	0.5792	NPC177404
Remote Similarity	0.5781	NPC251090
Remote Similarity	0.5768	NPC295898
Remote Similarity	0.5763	NPC198673
Remote Similarity	0.5758	NPC472434
Remote Similarity	0.5758	NPC84478
Remote Similarity	0.5755	NPC469589
Remote Similarity	0.5741	NPC171393
Remote Similarity	0.5741	NPC295452
Remote Similarity	0.5738	NPC135549
Remote Similarity	0.5737	NPC250178
Remote Similarity	0.5737	NPC292958
Remote Similarity	0.5735	NPC41982
Remote Similarity	0.5732	NPC168911
Remote Similarity	0.5731	NPC295228
Remote Similarity	0.573	NPC26543
Remote Similarity	0.5721	NPC220523
Remote Similarity	0.5714	NPC477634
Remote Similarity	0.5714	NPC176127
Remote Similarity	0.5714	NPC242209
Remote Similarity	0.5714	NPC470889
Remote Similarity	0.5709	NPC314056
Remote Similarity	0.5709	NPC122436
Remote Similarity	0.5708	NPC314573
Remote Similarity	0.5703	NPC99891
Remote Similarity	0.5695	NPC263439
Remote Similarity	0.5692	NPC24802
Remote Similarity	0.568	NPC476161
Remote Similarity	0.568	NPC288349
Remote Similarity	0.568	NPC170114
Remote Similarity	0.5679	NPC200836
Remote Similarity	0.5672	NPC280638
Remote Similarity	0.5668	NPC290689
Remote Similarity	0.5668	NPC5145
Remote Similarity	0.5667	NPC239954
Remote Similarity	0.5656	NPC264166
Remote Similarity	0.5656	NPC165349
Remote Similarity	0.5656	NPC118832
Remote Similarity	0.5656	NPC47059
Remote Similarity	0.5656	NPC274291
Remote Similarity	0.5656	NPC329708
Remote Similarity	0.5646	NPC472435
Remote Similarity	0.5643	NPC287437
Remote Similarity	0.5642	NPC107160
Remote Similarity	0.564	NPC235076
Remote Similarity	0.564	NPC470549
Remote Similarity	0.5638	NPC66815
Remote Similarity	0.5633	NPC224764
Remote Similarity	0.5633	NPC194724
Remote Similarity	0.5625	NPC118511
Remote Similarity	0.5623	NPC179896
Remote Similarity	0.5615	NPC53144
Remote Similarity	0.5613	NPC136924
Remote Similarity	0.5608	NPC46970
Remote Similarity	0.5605	NPC188420
Remote Similarity	0.5605	NPC11464
Remote Similarity	0.5605	NPC113369
Remote Similarity	0.56	NPC469592
Remote Similarity	0.56	NPC471080

Drug Structure

NPD1906 OpenBabel08211701392D 27 28 0 0 0 0 0 0 0 0999 V2000 0.5000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2709 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4049 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4049 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2709 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1369 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2709 -5.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.0029 -5.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -2.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -3.9071 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.5000 -3.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1369 -4.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.0981 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.0936 -1.7364 0.0000 Na 0 3 0 0 0 15 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 22 26 2 0 0 0 0 M CHG 2 21 -1 27 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	405.06
ALogP
MLogP	2.01
XLogP	0.079
HDA	7
HBD	0
Rotatable Bonds	11
TPSA	88.69
RO5 Violation	0