NPASS drugs

Drug Information

Drug ID:	NPD6096
Drug Name:	Omega-3-Acid Ethyl Esters
Molecular Formula:	C24H36O2.C22H34O2
Canonical SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)OCC.CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OCC
Standard InCHI:	InChI=1S/C24H36O2.C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3;5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;6-5-,9-8-,12-11-,15-14-,18-17-
Standard InCHIKey:	DTMGIJFHGGCSLO-FIAQIACWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6096

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	52
0.1-0.2	3295
0.2-0.3	14503
0.3-0.4	7805
0.4-0.5	3908
0.5-0.6	1007
0.6-0.7	262
0.7-0.8	49
0.8-0.85	8
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	0.8571	NPC123357
Intermediate Similarity	0.8409	NPC270796
Intermediate Similarity	0.8182	NPC187922
Intermediate Similarity	0.8095	NPC226511
Intermediate Similarity	0.8039	NPC200845
Intermediate Similarity	0.8039	NPC10316
Intermediate Similarity	0.8039	NPC28779
Intermediate Similarity	0.8039	NPC223677
Intermediate Similarity	0.8039	NPC128061
Intermediate Similarity	0.7917	NPC207815
Intermediate Similarity	0.7917	NPC135698
Intermediate Similarity	0.7917	NPC163345
Intermediate Similarity	0.7778	NPC57923
Intermediate Similarity	0.7736	NPC211752
Intermediate Similarity	0.7736	NPC323597
Intermediate Similarity	0.7736	NPC323498
Intermediate Similarity	0.7708	NPC91495
Intermediate Similarity	0.766	NPC117572
Intermediate Similarity	0.7647	NPC139545
Intermediate Similarity	0.7647	NPC39633
Intermediate Similarity	0.7647	NPC71761
Intermediate Similarity	0.7647	NPC309606
Intermediate Similarity	0.7547	NPC327388
Intermediate Similarity	0.75	NPC197467
Intermediate Similarity	0.7451	NPC170167
Intermediate Similarity	0.74	NPC59051
Intermediate Similarity	0.7358	NPC228473
Intermediate Similarity	0.7321	NPC81896
Intermediate Similarity	0.7321	NPC229252
Intermediate Similarity	0.7321	NPC321919
Intermediate Similarity	0.7321	NPC143857
Intermediate Similarity	0.7292	NPC47946
Intermediate Similarity	0.7292	NPC26600
Intermediate Similarity	0.7273	NPC478096
Intermediate Similarity	0.7255	NPC244452
Intermediate Similarity	0.7255	NPC262968
Intermediate Similarity	0.72	NPC477778
Intermediate Similarity	0.72	NPC5413
Intermediate Similarity	0.72	NPC149821
Intermediate Similarity	0.7193	NPC320305
Intermediate Similarity	0.7193	NPC328776
Intermediate Similarity	0.717	NPC137538
Intermediate Similarity	0.7143	NPC478095
Intermediate Similarity	0.7115	NPC106531
Intermediate Similarity	0.7115	NPC92114
Intermediate Similarity	0.7115	NPC151919
Intermediate Similarity	0.7091	NPC323436
Intermediate Similarity	0.7069	NPC54925
Intermediate Similarity	0.7059	NPC289388
Intermediate Similarity	0.7059	NPC236338
Intermediate Similarity	0.7059	NPC15789
Intermediate Similarity	0.7059	NPC27264
Intermediate Similarity	0.7059	NPC224227
Intermediate Similarity	0.7037	NPC474672
Intermediate Similarity	0.7037	NPC52264
Intermediate Similarity	0.7037	NPC474913
Intermediate Similarity	0.7018	NPC79756
Intermediate Similarity	0.7	NPC207292
Remote Similarity	0.6981	NPC70387
Remote Similarity	0.6981	NPC477781
Remote Similarity	0.6981	NPC321062
Remote Similarity	0.6981	NPC477780
Remote Similarity	0.6964	NPC254095
Remote Similarity	0.6949	NPC68343
Remote Similarity	0.6949	NPC476658
Remote Similarity	0.6949	NPC328089
Remote Similarity	0.6949	NPC34883
Remote Similarity	0.6923	NPC148056
Remote Similarity	0.6923	NPC48162
Remote Similarity	0.6909	NPC252860
Remote Similarity	0.6897	NPC201939
Remote Similarity	0.6863	NPC15912
Remote Similarity	0.6852	NPC261831
Remote Similarity	0.6852	NPC424
Remote Similarity	0.6852	NPC154245
Remote Similarity	0.6852	NPC6095
Remote Similarity	0.6852	NPC32467
Remote Similarity	0.6852	NPC87564
Remote Similarity	0.6852	NPC281972
Remote Similarity	0.6852	NPC88966
Remote Similarity	0.6852	NPC269615
Remote Similarity	0.6852	NPC25417
Remote Similarity	0.6852	NPC290563
Remote Similarity	0.6852	NPC85813
Remote Similarity	0.6842	NPC322186
Remote Similarity	0.6842	NPC322002
Remote Similarity	0.6842	NPC329249
Remote Similarity	0.6842	NPC82465
Remote Similarity	0.6833	NPC476657
Remote Similarity	0.6833	NPC476654
Remote Similarity	0.6833	NPC476655
Remote Similarity	0.68	NPC110234
Remote Similarity	0.68	NPC44363
Remote Similarity	0.68	NPC42304
Remote Similarity	0.68	NPC163751
Remote Similarity	0.68	NPC128280
Remote Similarity	0.6792	NPC216407
Remote Similarity	0.6792	NPC477779
Remote Similarity	0.6786	NPC293437
Remote Similarity	0.6786	NPC471279
Remote Similarity	0.6786	NPC472445
Remote Similarity	0.6786	NPC129150
Remote Similarity	0.6786	NPC44542
Remote Similarity	0.6786	NPC249850
Remote Similarity	0.6786	NPC471277
Remote Similarity	0.6786	NPC294938
Remote Similarity	0.6724	NPC243532
Remote Similarity	0.6724	NPC299730
Remote Similarity	0.6724	NPC327112
Remote Similarity	0.6724	NPC328311
Remote Similarity	0.6721	NPC476659
Remote Similarity	0.6721	NPC478101
Remote Similarity	0.6721	NPC476656
Remote Similarity	0.6667	NPC223679
Remote Similarity	0.6667	NPC21946
Remote Similarity	0.6667	NPC294548
Remote Similarity	0.6667	NPC469373
Remote Similarity	0.6667	NPC139029
Remote Similarity	0.6667	NPC216130
Remote Similarity	0.6667	NPC1813
Remote Similarity	0.6667	NPC36061
Remote Similarity	0.6613	NPC330426
Remote Similarity	0.6613	NPC271921
Remote Similarity	0.6613	NPC127091
Remote Similarity	0.6613	NPC475443
Remote Similarity	0.6613	NPC104537
Remote Similarity	0.6613	NPC478097
Remote Similarity	0.6613	NPC22101
Remote Similarity	0.6613	NPC148192
Remote Similarity	0.6613	NPC473829
Remote Similarity	0.6613	NPC478100
Remote Similarity	0.661	NPC151648
Remote Similarity	0.661	NPC113293
Remote Similarity	0.661	NPC321838
Remote Similarity	0.6607	NPC477201
Remote Similarity	0.6607	NPC96663
Remote Similarity	0.6607	NPC18951
Remote Similarity	0.6604	NPC28205
Remote Similarity	0.6604	NPC284212
Remote Similarity	0.6604	NPC477777
Remote Similarity	0.6604	NPC178586
Remote Similarity	0.66	NPC239754
Remote Similarity	0.66	NPC270706
Remote Similarity	0.66	NPC172042
Remote Similarity	0.6557	NPC478098
Remote Similarity	0.6557	NPC478099
Remote Similarity	0.6552	NPC474267
Remote Similarity	0.6552	NPC222852
Remote Similarity	0.6545	NPC151761
Remote Similarity	0.6545	NPC322461
Remote Similarity	0.6545	NPC159535
Remote Similarity	0.6538	NPC98284
Remote Similarity	0.6522	NPC92863
Remote Similarity	0.6522	NPC180840
Remote Similarity	0.6522	NPC155880
Remote Similarity	0.6508	NPC48218
Remote Similarity	0.6508	NPC473559
Remote Similarity	0.6508	NPC273508
Remote Similarity	0.6508	NPC141481
Remote Similarity	0.6508	NPC209327
Remote Similarity	0.6508	NPC324981
Remote Similarity	0.65	NPC68110
Remote Similarity	0.6491	NPC265551
Remote Similarity	0.6491	NPC212730
Remote Similarity	0.6491	NPC135863
Remote Similarity	0.6481	NPC161366
Remote Similarity	0.6481	NPC310746
Remote Similarity	0.6481	NPC129458
Remote Similarity	0.6481	NPC281245
Remote Similarity	0.6481	NPC303765
Remote Similarity	0.6471	NPC308331
Remote Similarity	0.6452	NPC284447
Remote Similarity	0.6441	NPC45097
Remote Similarity	0.6441	NPC471278
Remote Similarity	0.6441	NPC477424
Remote Similarity	0.6441	NPC26223
Remote Similarity	0.6429	NPC473863
Remote Similarity	0.6429	NPC477984
Remote Similarity	0.6429	NPC274290
Remote Similarity	0.6415	NPC275316
Remote Similarity	0.6415	NPC225974
Remote Similarity	0.6415	NPC301482
Remote Similarity	0.6406	NPC470436
Remote Similarity	0.6406	NPC473772
Remote Similarity	0.6406	NPC317583
Remote Similarity	0.6406	NPC476059
Remote Similarity	0.6406	NPC473603
Remote Similarity	0.64	NPC12907
Remote Similarity	0.6383	NPC277382
Remote Similarity	0.6383	NPC171978
Remote Similarity	0.6383	NPC200147
Remote Similarity	0.6364	NPC225066
Remote Similarity	0.6364	NPC63354
Remote Similarity	0.6364	NPC284224
Remote Similarity	0.6364	NPC10081
Remote Similarity	0.6349	NPC203335
Remote Similarity	0.6333	NPC26810
Remote Similarity	0.6333	NPC66460
Remote Similarity	0.6333	NPC55376
Remote Similarity	0.6333	NPC271282

Drug Structure

NPD6096 OpenBabel08211708292D 50 48 0 0 0 0 0 0 0 0999 V2000 0.5000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 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 5.6962 -3.5000 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 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8205 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8205 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9545 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0885 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 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	356.27
ALogP	3.4341
MLogP	3.88
XLogP	9.577
HDA	2
HBD	0
Rotatable Bonds	18
TPSA	26.3
RO5 Violation	2