NPASS drugs

Drug Information

Drug ID:	NPD1350
Drug Name:	Trimethoprim Sulfate
Molecular Formula:	C14H18N4O3.H2O4S
Canonical SMILES:	OS(=O)(=O)O.COc1cc(cc(c1OC)OC)Cc1c[nH]c(=N)[nH]c1=N
Standard InCHI:	InChI=1S/C14H18N4O3.H2O4S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-5(2,3)4/h5-7H,4H2,1-3H3,(H4,15,16,17,18);(H2,1,2,3,4)
Standard InCHIKey:	GSKPSSNZVPYRCH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1350

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	208
0.1-0.2	1404
0.2-0.3	8509
0.3-0.4	5080
0.4-0.5	5421
0.5-0.6	8026
0.6-0.7	2181
0.7-0.8	59
0.8-0.85	2
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	0.8252	NPC262641
Intermediate Similarity	0.8028	NPC105513
Intermediate Similarity	0.795	NPC247251
Intermediate Similarity	0.7862	NPC291847
Intermediate Similarity	0.7834	NPC13397
Intermediate Similarity	0.7639	NPC298486
Intermediate Similarity	0.7468	NPC296898
Intermediate Similarity	0.7467	NPC476570
Intermediate Similarity	0.7429	NPC204120
Intermediate Similarity	0.7403	NPC214036
Intermediate Similarity	0.7403	NPC113236
Intermediate Similarity	0.7362	NPC292003
Intermediate Similarity	0.7343	NPC120075
Intermediate Similarity	0.7326	NPC181905
Intermediate Similarity	0.731	NPC254053
Intermediate Similarity	0.7301	NPC114124
Intermediate Similarity	0.7286	NPC203924
Intermediate Similarity	0.7266	NPC165386
Intermediate Similarity	0.726	NPC183262
Intermediate Similarity	0.7255	NPC160692
Intermediate Similarity	0.7241	NPC15805
Intermediate Similarity	0.7241	NPC254625
Intermediate Similarity	0.7241	NPC475961
Intermediate Similarity	0.7239	NPC127402
Intermediate Similarity	0.72	NPC301713
Intermediate Similarity	0.719	NPC118419
Intermediate Similarity	0.7179	NPC253429
Intermediate Similarity	0.7172	NPC63083
Intermediate Similarity	0.7169	NPC190931
Intermediate Similarity	0.7153	NPC123948
Intermediate Similarity	0.7143	NPC472596
Intermediate Similarity	0.7143	NPC473934
Intermediate Similarity	0.7123	NPC308217
Intermediate Similarity	0.7108	NPC169742
Intermediate Similarity	0.7108	NPC107602
Intermediate Similarity	0.7105	NPC471306
Intermediate Similarity	0.7105	NPC471321
Intermediate Similarity	0.7103	NPC52464
Intermediate Similarity	0.7103	NPC304208
Intermediate Similarity	0.7095	NPC477886
Intermediate Similarity	0.7089	NPC77572
Intermediate Similarity	0.7081	NPC110337
Intermediate Similarity	0.7059	NPC160193
Intermediate Similarity	0.7055	NPC59907
Intermediate Similarity	0.7055	NPC37144
Intermediate Similarity	0.7051	NPC237227
Intermediate Similarity	0.7051	NPC11147
Intermediate Similarity	0.7047	NPC194626
Intermediate Similarity	0.7047	NPC261661
Intermediate Similarity	0.7044	NPC323204
Intermediate Similarity	0.7039	NPC153990
Intermediate Similarity	0.7039	NPC172403
Intermediate Similarity	0.7025	NPC299583
Intermediate Similarity	0.7019	NPC244338
Intermediate Similarity	0.7013	NPC114102
Intermediate Similarity	0.7007	NPC119949
Intermediate Similarity	0.7007	NPC20674
Intermediate Similarity	0.7	NPC233526
Intermediate Similarity	0.7	NPC282496
Intermediate Similarity	0.7	NPC13020
Intermediate Similarity	0.7	NPC140359
Remote Similarity	0.6993	NPC155838
Remote Similarity	0.6982	NPC22014
Remote Similarity	0.698	NPC211992
Remote Similarity	0.698	NPC49341
Remote Similarity	0.6971	NPC228040
Remote Similarity	0.6968	NPC93882
Remote Similarity	0.6968	NPC214869
Remote Similarity	0.6968	NPC130595
Remote Similarity	0.6962	NPC14600
Remote Similarity	0.6962	NPC312770
Remote Similarity	0.6962	NPC160607
Remote Similarity	0.6962	NPC204848
Remote Similarity	0.6962	NPC254610
Remote Similarity	0.6962	NPC41473
Remote Similarity	0.6962	NPC193528
Remote Similarity	0.6948	NPC35961
Remote Similarity	0.6948	NPC195749
Remote Similarity	0.6948	NPC52029
Remote Similarity	0.6939	NPC474612
Remote Similarity	0.6936	NPC204947
Remote Similarity	0.6933	NPC264885
Remote Similarity	0.6933	NPC41562
Remote Similarity	0.6928	NPC186898
Remote Similarity	0.6928	NPC218575
Remote Similarity	0.6923	NPC313737
Remote Similarity	0.6923	NPC285078
Remote Similarity	0.6923	NPC6854
Remote Similarity	0.6918	NPC193067
Remote Similarity	0.6913	NPC166759
Remote Similarity	0.6908	NPC116907
Remote Similarity	0.6908	NPC251855
Remote Similarity	0.6908	NPC17943
Remote Similarity	0.6908	NPC105925
Remote Similarity	0.6908	NPC221077
Remote Similarity	0.6908	NPC475169
Remote Similarity	0.6908	NPC234400
Remote Similarity	0.6908	NPC233410
Remote Similarity	0.6908	NPC472093
Remote Similarity	0.6908	NPC208950
Remote Similarity	0.6908	NPC117214
Remote Similarity	0.6908	NPC193544
Remote Similarity	0.6908	NPC60885
Remote Similarity	0.6908	NPC298757
Remote Similarity	0.6908	NPC203133
Remote Similarity	0.6908	NPC57490
Remote Similarity	0.6903	NPC326599
Remote Similarity	0.6903	NPC329595
Remote Similarity	0.6901	NPC50380
Remote Similarity	0.6901	NPC179250
Remote Similarity	0.6887	NPC220598
Remote Similarity	0.6887	NPC197757
Remote Similarity	0.6887	NPC228922
Remote Similarity	0.6887	NPC165375
Remote Similarity	0.6879	NPC286790
Remote Similarity	0.6879	NPC218530
Remote Similarity	0.6879	NPC188120
Remote Similarity	0.6879	NPC53146
Remote Similarity	0.6872	NPC195538
Remote Similarity	0.6871	NPC5462
Remote Similarity	0.6871	NPC33271
Remote Similarity	0.6871	NPC259638
Remote Similarity	0.6867	NPC285289
Remote Similarity	0.6863	NPC214406
Remote Similarity	0.6863	NPC9891
Remote Similarity	0.6863	NPC78974
Remote Similarity	0.6863	NPC44748
Remote Similarity	0.6863	NPC285725
Remote Similarity	0.6863	NPC223136
Remote Similarity	0.6863	NPC244364
Remote Similarity	0.6863	NPC28730
Remote Similarity	0.6863	NPC112571
Remote Similarity	0.6863	NPC88297
Remote Similarity	0.6863	NPC103823
Remote Similarity	0.6863	NPC76451
Remote Similarity	0.6863	NPC18924
Remote Similarity	0.6863	NPC186845
Remote Similarity	0.6863	NPC223953
Remote Similarity	0.6863	NPC50683
Remote Similarity	0.6846	NPC222175
Remote Similarity	0.6846	NPC474565
Remote Similarity	0.6845	NPC226941
Remote Similarity	0.6845	NPC475557
Remote Similarity	0.6845	NPC14005
Remote Similarity	0.6845	NPC108957
Remote Similarity	0.6842	NPC206487
Remote Similarity	0.6842	NPC5796
Remote Similarity	0.6839	NPC469951
Remote Similarity	0.6839	NPC469963
Remote Similarity	0.6835	NPC475828
Remote Similarity	0.6833	NPC476202
Remote Similarity	0.6832	NPC326241
Remote Similarity	0.6826	NPC474852
Remote Similarity	0.6826	NPC476568
Remote Similarity	0.6826	NPC474560
Remote Similarity	0.6824	NPC235628
Remote Similarity	0.6821	NPC262253
Remote Similarity	0.6821	NPC71579
Remote Similarity	0.6821	NPC270326
Remote Similarity	0.6821	NPC473411
Remote Similarity	0.6818	NPC74817
Remote Similarity	0.6818	NPC246620
Remote Similarity	0.6818	NPC99798
Remote Similarity	0.6818	NPC159968
Remote Similarity	0.6818	NPC473092
Remote Similarity	0.6818	NPC127587
Remote Similarity	0.6818	NPC293054
Remote Similarity	0.6818	NPC82679
Remote Similarity	0.6818	NPC471986
Remote Similarity	0.6818	NPC169474
Remote Similarity	0.6818	NPC8050
Remote Similarity	0.6818	NPC473093
Remote Similarity	0.6818	NPC236791
Remote Similarity	0.6818	NPC242032
Remote Similarity	0.6818	NPC189248
Remote Similarity	0.6818	NPC124452
Remote Similarity	0.6818	NPC474119
Remote Similarity	0.6818	NPC282000
Remote Similarity	0.6818	NPC324112
Remote Similarity	0.6818	NPC251571
Remote Similarity	0.6818	NPC210355
Remote Similarity	0.6818	NPC157740
Remote Similarity	0.6818	NPC191302
Remote Similarity	0.6818	NPC202904
Remote Similarity	0.681	NPC294249
Remote Similarity	0.68	NPC199023
Remote Similarity	0.68	NPC473748
Remote Similarity	0.6797	NPC265483
Remote Similarity	0.6797	NPC173608
Remote Similarity	0.6797	NPC82483
Remote Similarity	0.6797	NPC299584
Remote Similarity	0.6795	NPC255550
Remote Similarity	0.6795	NPC308885
Remote Similarity	0.6792	NPC167944
Remote Similarity	0.6792	NPC231884
Remote Similarity	0.6792	NPC174754
Remote Similarity	0.6792	NPC42793
Remote Similarity	0.6786	NPC292792
Remote Similarity	0.6784	NPC329837
Remote Similarity	0.6783	NPC82016

Drug Structure

NPD1350 OpenBabel08211700192D 32 32 0 0 0 0 0 0 0 0999 V2000 8.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2942 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 22 26 1 0 0 0 0 22 31 1 0 0 0 0 23 26 1 0 0 0 0 23 32 1 0 0 0 0 24 26 2 0 0 0 0 25 26 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	290.14
ALogP	-0.3828
MLogP	2.23
XLogP	2.173
HDA	4
HBD	4
Rotatable Bonds	8
TPSA	99.45
RO5 Violation	0