Drug Information

Drug ID:  NPD39
Drug Name:  Omega-3-Carboxylic Acids
Molecular Formula:  2C22H34O2.C22H32O2.C21H32O2.C20H32O2.C20H30O2.C18H32O2.2C18H30O2
Canonical SMILES:  CCCCC/C=CC/C=CCCCCCCCC(=O)O.CCCCC/C=CC/C=CC/C=CCCCCC(=O)O.CC/C=CC/C=CC/C=CCCCCCCCC(=O)O.CC/C=CC/C=CC/C=CC/C=CCCCCCCC(=O)O.CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O.CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O.CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O.CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O.CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O
Standard InCHI:  InChI=1S/2C22H34O2.C22H32O2.C21H32O2.C20H32O2.C20H30O2.C18H32O2.2C18H30O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,22,23);3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-;4-3-,7-6-,10-9-,13-12-,16-15-;7-6-,10-9-;7-6-,10-9-,13-12-;4-3-,7-6-,10-9-
Standard InCHIKey:  QIQSYARFOIKJJR-LUTWCBITSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD39

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 0.9545 NPC91495
High Similarity 0.9524 NPC270796
High Similarity 0.913 NPC59051
High Similarity 0.9091 NPC117572
High Similarity 0.8913 NPC5413
High Similarity 0.8913 NPC149821
High Similarity 0.875 NPC92114
High Similarity 0.8696 NPC207292
High Similarity 0.8571 NPC321062
High Similarity 0.8571 NPC70387
High Similarity 0.8542 NPC48162
Intermediate Similarity 0.84 NPC25417
Intermediate Similarity 0.84 NPC6095
Intermediate Similarity 0.84 NPC88966
Intermediate Similarity 0.84 NPC87564
Intermediate Similarity 0.84 NPC85813
Intermediate Similarity 0.84 NPC281972
Intermediate Similarity 0.84 NPC424
Intermediate Similarity 0.84 NPC32467
Intermediate Similarity 0.84 NPC154245
Intermediate Similarity 0.84 NPC290563
Intermediate Similarity 0.84 NPC261831
Intermediate Similarity 0.82 NPC36061
Intermediate Similarity 0.82 NPC1813
Intermediate Similarity 0.82 NPC139029
Intermediate Similarity 0.82 NPC294548
Intermediate Similarity 0.8163 NPC284212
Intermediate Similarity 0.8163 NPC28205
Intermediate Similarity 0.8163 NPC178586
Intermediate Similarity 0.8085 NPC42304
Intermediate Similarity 0.8077 NPC18951
Intermediate Similarity 0.8077 NPC477201
Intermediate Similarity 0.8039 NPC322461
Intermediate Similarity 0.8 NPC281245
Intermediate Similarity 0.8 NPC129458
Intermediate Similarity 0.7925 NPC323597
Intermediate Similarity 0.7925 NPC323436
Intermediate Similarity 0.7925 NPC211752
Intermediate Similarity 0.7925 NPC323498
Intermediate Similarity 0.7885 NPC473863
Intermediate Similarity 0.7885 NPC274290
Intermediate Similarity 0.7843 NPC10081
Intermediate Similarity 0.7843 NPC225066
Intermediate Similarity 0.78 NPC262968
Intermediate Similarity 0.7736 NPC187777
Intermediate Similarity 0.7736 NPC327388
Intermediate Similarity 0.7736 NPC179764
Intermediate Similarity 0.7736 NPC325977
Intermediate Similarity 0.7692 NPC137538
Intermediate Similarity 0.7647 NPC477779
Intermediate Similarity 0.7647 NPC303765
Intermediate Similarity 0.7636 NPC329249
Intermediate Similarity 0.7636 NPC106851
Intermediate Similarity 0.7636 NPC274927
Intermediate Similarity 0.76 NPC224227
Intermediate Similarity 0.7593 NPC225929
Intermediate Similarity 0.7547 NPC45626
Intermediate Similarity 0.7547 NPC52264
Intermediate Similarity 0.7547 NPC54766
Intermediate Similarity 0.75 NPC81896
Intermediate Similarity 0.75 NPC328311
Intermediate Similarity 0.75 NPC139545
Intermediate Similarity 0.75 NPC243532
Intermediate Similarity 0.75 NPC309606
Intermediate Similarity 0.75 NPC327112
Intermediate Similarity 0.75 NPC321919
Intermediate Similarity 0.75 NPC39633
Intermediate Similarity 0.7455 NPC329819
Intermediate Similarity 0.7451 NPC477777
Intermediate Similarity 0.7368 NPC328776
Intermediate Similarity 0.7368 NPC201939
Intermediate Similarity 0.7368 NPC321838
Intermediate Similarity 0.7368 NPC320305
Intermediate Similarity 0.7347 NPC308331
Intermediate Similarity 0.7321 NPC322002
Intermediate Similarity 0.7321 NPC322186
Intermediate Similarity 0.7321 NPC329550
Intermediate Similarity 0.7273 NPC283502
Intermediate Similarity 0.7222 NPC223677
Intermediate Similarity 0.7222 NPC200845
Intermediate Similarity 0.7222 NPC228473
Intermediate Similarity 0.7222 NPC10316
Intermediate Similarity 0.7222 NPC128061
Intermediate Similarity 0.7222 NPC28779
Intermediate Similarity 0.72 NPC180534
Intermediate Similarity 0.7193 NPC174447
Intermediate Similarity 0.7193 NPC122521
Intermediate Similarity 0.7193 NPC235242
Intermediate Similarity 0.7193 NPC251042
Intermediate Similarity 0.717 NPC284224
Intermediate Similarity 0.7143 NPC267817
Intermediate Similarity 0.7143 NPC325734
Intermediate Similarity 0.7119 NPC328089
Intermediate Similarity 0.7119 NPC68343
Intermediate Similarity 0.7119 NPC476658
Intermediate Similarity 0.7115 NPC477458
Intermediate Similarity 0.7111 NPC155880
Intermediate Similarity 0.7111 NPC92863
Intermediate Similarity 0.7069 NPC40082
Intermediate Similarity 0.7069 NPC174560
Intermediate Similarity 0.7069 NPC125312
Intermediate Similarity 0.7059 NPC207815
Intermediate Similarity 0.7059 NPC163345
Intermediate Similarity 0.7037 NPC474127
Intermediate Similarity 0.7037 NPC87394
Intermediate Similarity 0.7018 NPC318306
Intermediate Similarity 0.7 NPC255863
Intermediate Similarity 0.7 NPC326268
Intermediate Similarity 0.7 NPC476657
Intermediate Similarity 0.7 NPC318420
Intermediate Similarity 0.7 NPC136164
Intermediate Similarity 0.7 NPC476655
Intermediate Similarity 0.7 NPC317881
Intermediate Similarity 0.7 NPC245947
Intermediate Similarity 0.7 NPC476654
Intermediate Similarity 0.7 NPC320642
Intermediate Similarity 0.7 NPC323045
Remote Similarity 0.6981 NPC18357
Remote Similarity 0.6949 NPC322457
Remote Similarity 0.6939 NPC6963
Remote Similarity 0.6939 NPC304079
Remote Similarity 0.6923 NPC225974
Remote Similarity 0.6909 NPC67367
Remote Similarity 0.6909 NPC474672
Remote Similarity 0.6909 NPC477984
Remote Similarity 0.6885 NPC476659
Remote Similarity 0.6885 NPC476656
Remote Similarity 0.6852 NPC71761
Remote Similarity 0.6852 NPC217188
Remote Similarity 0.6842 NPC254095
Remote Similarity 0.6842 NPC471619
Remote Similarity 0.6842 NPC34416
Remote Similarity 0.6833 NPC470320
Remote Similarity 0.6809 NPC123357
Remote Similarity 0.68 NPC76976
Remote Similarity 0.6792 NPC470412
Remote Similarity 0.6792 NPC470410
Remote Similarity 0.6792 NPC43053
Remote Similarity 0.6786 NPC472808
Remote Similarity 0.6786 NPC324224
Remote Similarity 0.678 NPC113293
Remote Similarity 0.6774 NPC478100
Remote Similarity 0.6774 NPC478097
Remote Similarity 0.6774 NPC127091
Remote Similarity 0.6774 NPC271921
Remote Similarity 0.6774 NPC99619
Remote Similarity 0.6774 NPC22101
Remote Similarity 0.6774 NPC49863
Remote Similarity 0.6774 NPC330426
Remote Similarity 0.6774 NPC104537
Remote Similarity 0.6774 NPC148192
Remote Similarity 0.6774 NPC26500
Remote Similarity 0.6739 NPC180840
Remote Similarity 0.6739 NPC34873
Remote Similarity 0.6739 NPC40434
Remote Similarity 0.6731 NPC135698
Remote Similarity 0.6731 NPC267110
Remote Similarity 0.6727 NPC300121
Remote Similarity 0.6724 NPC222852
Remote Similarity 0.6667 NPC216407
Remote Similarity 0.6667 NPC170167
Remote Similarity 0.6667 NPC472445
Remote Similarity 0.6667 NPC44363
Remote Similarity 0.6667 NPC293437
Remote Similarity 0.6667 NPC249850
Remote Similarity 0.6667 NPC324981
Remote Similarity 0.6667 NPC221250
Remote Similarity 0.6667 NPC477776
Remote Similarity 0.6667 NPC110234
Remote Similarity 0.6667 NPC44542
Remote Similarity 0.6667 NPC151919
Remote Similarity 0.6667 NPC163751
Remote Similarity 0.6667 NPC473559
Remote Similarity 0.6667 NPC273508
Remote Similarity 0.6667 NPC48218
Remote Similarity 0.6667 NPC316674
Remote Similarity 0.6667 NPC87137
Remote Similarity 0.6667 NPC209327
Remote Similarity 0.6667 NPC141481
Remote Similarity 0.6613 NPC478101
Remote Similarity 0.6613 NPC328653
Remote Similarity 0.661 NPC143857
Remote Similarity 0.661 NPC229252
Remote Similarity 0.6607 NPC474513
Remote Similarity 0.6607 NPC146551
Remote Similarity 0.6607 NPC152668
Remote Similarity 0.6607 NPC470963
Remote Similarity 0.6604 NPC288381
Remote Similarity 0.6604 NPC20934
Remote Similarity 0.6604 NPC27264
Remote Similarity 0.66 NPC108195
Remote Similarity 0.6562 NPC317583
Remote Similarity 0.6562 NPC470436
Remote Similarity 0.6557 NPC226592
Remote Similarity 0.6552 NPC469373
Remote Similarity 0.6552 NPC223679
Remote Similarity 0.6552 NPC474084
Remote Similarity 0.6545 NPC61177
Remote Similarity 0.6538 NPC216130
Remote Similarity 0.6531 NPC187922

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  330.26
ALogP  2.0821
MLogP  3.66
XLogP  9.16
HDA  2
HBD  1
Rotatable Bonds  17
TPSA  37.3
RO5 Violation  2