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.


  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

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