NPASS drugs

Drug Information

Drug ID:	NPD2926
Drug Name:	Rabeprazole Sodium
Molecular Formula:	C18H20N3O3S.Na
Canonical SMILES:	COCCCOc1ccnc(c1C)CS(=O)c1[n-]c2c(n1)cccc2.[Na+]
Standard InCHI:	InChI=1S/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1
Standard InCHIKey:	KRCQSTCYZUOBHN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2926

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	547
0.1-0.2	8856
0.2-0.3	5846
0.3-0.4	11646
0.4-0.5	2674
0.5-0.6	1235
0.6-0.7	85
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	0.7241	NPC316756
Remote Similarity	0.6802	NPC242923
Remote Similarity	0.6762	NPC206251
Remote Similarity	0.6762	NPC74382
Remote Similarity	0.6709	NPC30540
Remote Similarity	0.6681	NPC187145
Remote Similarity	0.6651	NPC224327
Remote Similarity	0.6618	NPC476518
Remote Similarity	0.6594	NPC308906
Remote Similarity	0.6585	NPC121658
Remote Similarity	0.6585	NPC14651
Remote Similarity	0.6555	NPC222592
Remote Similarity	0.6555	NPC168486
Remote Similarity	0.6514	NPC267928
Remote Similarity	0.6473	NPC111624
Remote Similarity	0.6445	NPC219963
Remote Similarity	0.6425	NPC315957
Remote Similarity	0.642	NPC39092
Remote Similarity	0.6389	NPC134079
Remote Similarity	0.6376	NPC84853
Remote Similarity	0.6373	NPC177404
Remote Similarity	0.6372	NPC287208
Remote Similarity	0.6368	NPC266551
Remote Similarity	0.6368	NPC161887
Remote Similarity	0.6368	NPC118776
Remote Similarity	0.6351	NPC121772
Remote Similarity	0.6351	NPC19872
Remote Similarity	0.6344	NPC174672
Remote Similarity	0.6344	NPC174758
Remote Similarity	0.6343	NPC472289
Remote Similarity	0.6323	NPC469308
Remote Similarity	0.6323	NPC232727
Remote Similarity	0.6279	NPC20249
Remote Similarity	0.6261	NPC471603
Remote Similarity	0.626	NPC477805
Remote Similarity	0.626	NPC477795
Remote Similarity	0.626	NPC477796
Remote Similarity	0.626	NPC477806
Remote Similarity	0.625	NPC160666
Remote Similarity	0.6234	NPC315822
Remote Similarity	0.6228	NPC82548
Remote Similarity	0.622	NPC150447
Remote Similarity	0.6205	NPC176538
Remote Similarity	0.6204	NPC471614
Remote Similarity	0.6199	NPC280638
Remote Similarity	0.6193	NPC110741
Remote Similarity	0.619	NPC26679
Remote Similarity	0.618	NPC274982
Remote Similarity	0.6174	NPC123976
Remote Similarity	0.6174	NPC167860
Remote Similarity	0.6167	NPC285558
Remote Similarity	0.6161	NPC187558
Remote Similarity	0.6158	NPC26872
Remote Similarity	0.6157	NPC476465
Remote Similarity	0.6154	NPC226202
Remote Similarity	0.6154	NPC12100
Remote Similarity	0.615	NPC283152
Remote Similarity	0.6143	NPC164664
Remote Similarity	0.6141	NPC115595
Remote Similarity	0.6123	NPC476138
Remote Similarity	0.6123	NPC245816
Remote Similarity	0.6104	NPC113369
Remote Similarity	0.6094	NPC476287
Remote Similarity	0.6091	NPC76748
Remote Similarity	0.6087	NPC25899
Remote Similarity	0.6087	NPC285635
Remote Similarity	0.6083	NPC153467
Remote Similarity	0.6081	NPC289786
Remote Similarity	0.6081	NPC307963
Remote Similarity	0.6071	NPC472031
Remote Similarity	0.6071	NPC472067
Remote Similarity	0.6071	NPC472066
Remote Similarity	0.6068	NPC26850
Remote Similarity	0.6063	NPC92111
Remote Similarity	0.6061	NPC185782
Remote Similarity	0.6056	NPC472068
Remote Similarity	0.6056	NPC317054
Remote Similarity	0.605	NPC310118
Remote Similarity	0.6048	NPC99891
Remote Similarity	0.6047	NPC56271
Remote Similarity	0.6045	NPC296527
Remote Similarity	0.6035	NPC470586
Remote Similarity	0.6034	NPC193267
Remote Similarity	0.6034	NPC213530
Remote Similarity	0.6027	NPC13880
Remote Similarity	0.6009	NPC198673
Remote Similarity	0.5992	NPC110151
Remote Similarity	0.5991	NPC477891
Remote Similarity	0.5983	NPC475774
Remote Similarity	0.5983	NPC17305
Remote Similarity	0.5981	NPC48192
Remote Similarity	0.5977	NPC477634
Remote Similarity	0.5976	NPC472434
Remote Similarity	0.5975	NPC288349
Remote Similarity	0.5973	NPC168911
Remote Similarity	0.597	NPC478013
Remote Similarity	0.5966	NPC17565
Remote Similarity	0.5966	NPC250178
Remote Similarity	0.5964	NPC133140
Remote Similarity	0.5964	NPC195268
Remote Similarity	0.5962	NPC258773
Remote Similarity	0.5962	NPC105758
Remote Similarity	0.5962	NPC476688
Remote Similarity	0.5962	NPC476686
Remote Similarity	0.5957	NPC16452
Remote Similarity	0.5957	NPC36229
Remote Similarity	0.5957	NPC264166
Remote Similarity	0.5957	NPC329708
Remote Similarity	0.5957	NPC47059
Remote Similarity	0.5957	NPC165349
Remote Similarity	0.5957	NPC274291
Remote Similarity	0.5957	NPC118832
Remote Similarity	0.5957	NPC476581
Remote Similarity	0.5956	NPC251090
Remote Similarity	0.5953	NPC288943
Remote Similarity	0.5947	NPC18487
Remote Similarity	0.5946	NPC41982
Remote Similarity	0.5943	NPC278874
Remote Similarity	0.5943	NPC1527
Remote Similarity	0.5939	NPC295898
Remote Similarity	0.5936	NPC84478
Remote Similarity	0.5935	NPC141053
Remote Similarity	0.5935	NPC314557
Remote Similarity	0.5931	NPC472111
Remote Similarity	0.5917	NPC144114
Remote Similarity	0.5917	NPC60621
Remote Similarity	0.5917	NPC470474
Remote Similarity	0.5915	NPC91895
Remote Similarity	0.5907	NPC470799
Remote Similarity	0.5907	NPC8022
Remote Similarity	0.5905	NPC224632
Remote Similarity	0.5903	NPC239954
Remote Similarity	0.5902	NPC314954
Remote Similarity	0.59	NPC168209
Remote Similarity	0.5894	NPC469554
Remote Similarity	0.589	NPC163055
Remote Similarity	0.588	NPC475024
Remote Similarity	0.588	NPC315715
Remote Similarity	0.5877	NPC476582
Remote Similarity	0.5877	NPC4071
Remote Similarity	0.5877	NPC287437
Remote Similarity	0.5877	NPC476578
Remote Similarity	0.5868	NPC65277
Remote Similarity	0.5868	NPC122436
Remote Similarity	0.5864	NPC284678
Remote Similarity	0.5861	NPC107160
Remote Similarity	0.5858	NPC197141
Remote Similarity	0.5856	NPC66083
Remote Similarity	0.5856	NPC314056
Remote Similarity	0.5853	NPC472435
Remote Similarity	0.5847	NPC53069
Remote Similarity	0.5847	NPC202768
Remote Similarity	0.5847	NPC296482
Remote Similarity	0.5847	NPC264176
Remote Similarity	0.584	NPC170114
Remote Similarity	0.583	NPC290689
Remote Similarity	0.583	NPC101543
Remote Similarity	0.5826	NPC31930
Remote Similarity	0.5826	NPC243633
Remote Similarity	0.5826	NPC175150
Remote Similarity	0.5818	NPC176127
Remote Similarity	0.5815	NPC242209
Remote Similarity	0.5815	NPC473053
Remote Similarity	0.5813	NPC471323
Remote Similarity	0.5813	NPC469792
Remote Similarity	0.581	NPC300238
Remote Similarity	0.5798	NPC470549
Remote Similarity	0.5796	NPC279401
Remote Similarity	0.5796	NPC79293
Remote Similarity	0.5794	NPC323345
Remote Similarity	0.5794	NPC470164
Remote Similarity	0.5789	NPC224928
Remote Similarity	0.5789	NPC315257
Remote Similarity	0.5787	NPC208060
Remote Similarity	0.5787	NPC469589
Remote Similarity	0.5785	NPC472436
Remote Similarity	0.5783	NPC477019
Remote Similarity	0.5783	NPC234197
Remote Similarity	0.5781	NPC112206
Remote Similarity	0.5781	NPC202605
Remote Similarity	0.578	NPC248454
Remote Similarity	0.5777	NPC314440
Remote Similarity	0.5777	NPC118135
Remote Similarity	0.5777	NPC282531
Remote Similarity	0.5776	NPC53144
Remote Similarity	0.5776	NPC200836
Remote Similarity	0.5771	NPC171393
Remote Similarity	0.5771	NPC295452
Remote Similarity	0.5769	NPC313189
Remote Similarity	0.5766	NPC476341
Remote Similarity	0.5764	NPC72211
Remote Similarity	0.5763	NPC11464
Remote Similarity	0.576	NPC312872
Remote Similarity	0.5759	NPC477635
Remote Similarity	0.5759	NPC32771
Remote Similarity	0.5759	NPC477630
Remote Similarity	0.5756	NPC162530
Remote Similarity	0.5756	NPC266931
Remote Similarity	0.5752	NPC324149
Remote Similarity	0.5751	NPC470500

Drug Structure

NPD2926 OpenBabel08211702562D 26 27 0 0 0 0 0 0 0 0999 V2000 4.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7709 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7709 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9049 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9049 -4.0981 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 2.5000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2321 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 8.0388 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0388 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 -2.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 -3.9071 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.0000 -3.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.0981 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.0102 -2.0172 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 1 13 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 19 2 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 22 25 2 0 0 0 0 M CHG 2 21 -1 26 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	381.11
ALogP
MLogP	2.56
XLogP	-0.766
HDA	6
HBD	0
Rotatable Bonds	10
TPSA	79.46
RO5 Violation	0