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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6096

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	103745
0.1-0.2	99238
0.2-0.3	6203
0.3-0.4	1503
0.4-0.5	744
0.5-0.6	153
0.6-0.7	33
0.7-0.8	7
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8333	NPC565629
Intermediate Similarity	0.8125	NPC10316
Intermediate Similarity	0.8125	NPC200845
Intermediate Similarity	0.8125	NPC71511
Intermediate Similarity	0.8125	NPC494809
Intermediate Similarity	0.8125	NPC542578
Intermediate Similarity	0.8125	NPC593971
Intermediate Similarity	0.7812	NPC33326
Intermediate Similarity	0.7812	NPC524083
Intermediate Similarity	0.7059	NPC125191
Intermediate Similarity	0.7059	NPC256989
Intermediate Similarity	0.7059	NPC28779
Intermediate Similarity	0.7059	NPC490195
Intermediate Similarity	0.7059	NPC514585
Remote Similarity	0.6875	NPC508889
Remote Similarity	0.6875	NPC211546
Remote Similarity	0.6875	NPC287052
Remote Similarity	0.6875	NPC288166
Remote Similarity	0.6875	NPC496438
Remote Similarity	0.6875	NPC554407
Remote Similarity	0.6667	NPC543716
Remote Similarity	0.6667	NPC569841
Remote Similarity	0.6486	NPC573630
Remote Similarity	0.6452	NPC320631
Remote Similarity	0.6452	NPC217810
Remote Similarity	0.6389	NPC518906
Remote Similarity	0.6176	NPC267210
Remote Similarity	0.6176	NPC114067
Remote Similarity	0.6176	NPC216394
Remote Similarity	0.6176	NPC86662
Remote Similarity	0.6176	NPC128061
Remote Similarity	0.6176	NPC519699
Remote Similarity	0.6176	NPC537114
Remote Similarity	0.6154	NPC119829
Remote Similarity	0.6154	NPC588788
Remote Similarity	0.6154	NPC591638
Remote Similarity	0.6	NPC271921
Remote Similarity	0.6	NPC124165
Remote Similarity	0.6	NPC328960
Remote Similarity	0.6	NPC272113
Remote Similarity	0.6	NPC188241
Remote Similarity	0.6	NPC181094
Remote Similarity	0.6	NPC186266
Remote Similarity	0.6	NPC139545
Remote Similarity	0.6	NPC501908
Remote Similarity	0.6	NPC556355
Remote Similarity	0.6	NPC596498
Remote Similarity	0.5952	NPC323696
Remote Similarity	0.5938	NPC326703
Remote Similarity	0.5854	NPC82194
Remote Similarity	0.5854	NPC527293
Remote Similarity	0.5814	NPC324753
Remote Similarity	0.5789	NPC1081
Remote Similarity	0.5789	NPC578836
Remote Similarity	0.575	NPC321919
Remote Similarity	0.5714	NPC165949
Remote Similarity	0.5714	NPC161800
Remote Similarity	0.5714	NPC499057
Remote Similarity	0.5714	NPC580109
Remote Similarity	0.5676	NPC102534
Remote Similarity	0.5676	NPC494424
Remote Similarity	0.5581	NPC473772
Remote Similarity	0.5581	NPC322522
Remote Similarity	0.5581	NPC227930
Remote Similarity	0.5581	NPC329520
Remote Similarity	0.5581	NPC325060
Remote Similarity	0.5581	NPC322972
Remote Similarity	0.5581	NPC329386
Remote Similarity	0.5581	NPC323470
Remote Similarity	0.5581	NPC328553
Remote Similarity	0.5581	NPC318789
Remote Similarity	0.5581	NPC328516
Remote Similarity	0.5581	NPC326442
Remote Similarity	0.5581	NPC324646
Remote Similarity	0.5581	NPC317575
Remote Similarity	0.5581	NPC491290
Remote Similarity	0.5581	NPC534030
Remote Similarity	0.5581	NPC543623
Remote Similarity	0.5581	NPC552042
Remote Similarity	0.5556	NPC218713
Remote Similarity	0.5556	NPC116762
Remote Similarity	0.5556	NPC515953
Remote Similarity	0.5532	NPC317125
Remote Similarity	0.5532	NPC317228
Remote Similarity	0.5532	NPC322940
Remote Similarity	0.5532	NPC319528
Remote Similarity	0.55	NPC526848
Remote Similarity	0.5435	NPC325483
Remote Similarity	0.5435	NPC323338
Remote Similarity	0.5435	NPC328902
Remote Similarity	0.5435	NPC328438
Remote Similarity	0.5435	NPC322419
Remote Similarity	0.5435	NPC320927
Remote Similarity	0.5435	NPC316972
Remote Similarity	0.5435	NPC317326
Remote Similarity	0.5366	NPC475443
Remote Similarity	0.5366	NPC239280
Remote Similarity	0.5366	NPC473829
Remote Similarity	0.5366	NPC512850
Remote Similarity	0.5349	NPC319690
Remote Similarity	0.5349	NPC320540
Remote Similarity	0.5349	NPC318822
Remote Similarity	0.5349	NPC317561
Remote Similarity	0.5349	NPC316859
Remote Similarity	0.5349	NPC326100
Remote Similarity	0.5349	NPC322825
Remote Similarity	0.5349	NPC327195
Remote Similarity	0.5349	NPC325733
Remote Similarity	0.5349	NPC322174
Remote Similarity	0.5349	NPC317854
Remote Similarity	0.5349	NPC323504
Remote Similarity	0.5349	NPC327339
Remote Similarity	0.5333	NPC48128
Remote Similarity	0.5333	NPC325668
Remote Similarity	0.5319	NPC320115
Remote Similarity	0.5319	NPC319562
Remote Similarity	0.5319	NPC318435
Remote Similarity	0.5319	NPC316528
Remote Similarity	0.5319	NPC317221
Remote Similarity	0.5319	NPC324867
Remote Similarity	0.5319	NPC321200
Remote Similarity	0.5319	NPC320008
Remote Similarity	0.5319	NPC327075
Remote Similarity	0.5319	NPC34883
Remote Similarity	0.5319	NPC327726
Remote Similarity	0.5319	NPC317085
Remote Similarity	0.5319	NPC327848
Remote Similarity	0.5312	NPC593850
Remote Similarity	0.5294	NPC494420
Remote Similarity	0.5278	NPC298280
Remote Similarity	0.5278	NPC295904
Remote Similarity	0.5278	NPC257921
Remote Similarity	0.5278	NPC236959
Remote Similarity	0.5278	NPC491603
Remote Similarity	0.5278	NPC556834
Remote Similarity	0.5238	NPC330426
Remote Similarity	0.5238	NPC127091
Remote Similarity	0.5238	NPC22101
Remote Similarity	0.5238	NPC230191
Remote Similarity	0.5238	NPC245995
Remote Similarity	0.5238	NPC552278
Remote Similarity	0.5238	NPC598498
Remote Similarity	0.5161	NPC53541
Remote Similarity	0.5161	NPC67455
Remote Similarity	0.5161	NPC582475
Remote Similarity	0.5143	NPC67457
Remote Similarity	0.5143	NPC152655
Remote Similarity	0.5143	NPC97453
Remote Similarity	0.5143	NPC324668
Remote Similarity	0.5143	NPC564859
Remote Similarity	0.5135	NPC167385
Remote Similarity	0.5135	NPC275449
Remote Similarity	0.5135	NPC153210
Remote Similarity	0.5135	NPC119381
Remote Similarity	0.5135	NPC39633
Remote Similarity	0.5135	NPC79640
Remote Similarity	0.5135	NPC106417
Remote Similarity	0.5135	NPC58478
Remote Similarity	0.5135	NPC237612
Remote Similarity	0.5135	NPC30729
Remote Similarity	0.5135	NPC494168
Remote Similarity	0.5135	NPC518949
Remote Similarity	0.5135	NPC561205
Remote Similarity	0.5116	NPC319691
Remote Similarity	0.5116	NPC326299
Remote Similarity	0.5116	NPC317852
Remote Similarity	0.5116	NPC287139
Remote Similarity	0.5116	NPC54925
Remote Similarity	0.5116	NPC323274
Remote Similarity	0.5116	NPC321031
Remote Similarity	0.5116	NPC321683
Remote Similarity	0.5116	NPC134549
Remote Similarity	0.5116	NPC325237
Remote Similarity	0.5116	NPC321097
Remote Similarity	0.5116	NPC317989
Remote Similarity	0.5116	NPC322291
Remote Similarity	0.5116	NPC319727
Remote Similarity	0.5116	NPC322727
Remote Similarity	0.5116	NPC324415
Remote Similarity	0.5116	NPC275979
Remote Similarity	0.5116	NPC327773
Remote Similarity	0.5116	NPC325048
Remote Similarity	0.5116	NPC324323
Remote Similarity	0.5116	NPC319212
Remote Similarity	0.5116	NPC321537
Remote Similarity	0.5116	NPC326211
Remote Similarity	0.5116	NPC328131
Remote Similarity	0.5116	NPC95019
Remote Similarity	0.5116	NPC329446
Remote Similarity	0.5116	NPC320879
Remote Similarity	0.5116	NPC319992
Remote Similarity	0.5116	NPC319006
Remote Similarity	0.5116	NPC325049
Remote Similarity	0.5116	NPC323192
Remote Similarity	0.5116	NPC323381
Remote Similarity	0.5116	NPC328227
Remote Similarity	0.5116	NPC172787
Remote Similarity	0.5116	NPC319514
Remote Similarity	0.5116	NPC317938
Remote Similarity	0.5116	NPC318687

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	0
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