Drug Information

Drug ID:  NPD2066
Drug Name:  Pelubiprofen
Molecular Formula:  C16H18O3
Canonical SMILES:  OC(=O)C(c1ccc(cc1)/C=C/1CCCCC1=O)C
Standard InCHI:  InChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+
Standard InCHIKey:  AUZUGWXLBGZUPP-GXDHUFHOSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2066

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 0.913 NPC70940
High Similarity 0.913 NPC86670
High Similarity 0.913 NPC274455
High Similarity 0.9082 NPC329556
High Similarity 0.8804 NPC322387
High Similarity 0.88 NPC329282
High Similarity 0.8762 NPC471721
High Similarity 0.86 NPC304873
High Similarity 0.86 NPC25458
High Similarity 0.8529 NPC105899
High Similarity 0.8515 NPC247976
High Similarity 0.85 NPC225079
Intermediate Similarity 0.8491 NPC93287
Intermediate Similarity 0.8447 NPC37914
Intermediate Similarity 0.8438 NPC110704
Intermediate Similarity 0.84 NPC217621
Intermediate Similarity 0.8396 NPC66208
Intermediate Similarity 0.837 NPC44830
Intermediate Similarity 0.837 NPC285773
Intermediate Similarity 0.8333 NPC186933
Intermediate Similarity 0.8317 NPC133809
Intermediate Similarity 0.8317 NPC136810
Intermediate Similarity 0.8317 NPC128248
Intermediate Similarity 0.8316 NPC329064
Intermediate Similarity 0.8269 NPC100767
Intermediate Similarity 0.8269 NPC94751
Intermediate Similarity 0.8269 NPC142326
Intermediate Similarity 0.8252 NPC472221
Intermediate Similarity 0.8252 NPC472222
Intermediate Similarity 0.8224 NPC292834
Intermediate Similarity 0.8211 NPC69057
Intermediate Similarity 0.82 NPC253423
Intermediate Similarity 0.82 NPC289201
Intermediate Similarity 0.8191 NPC95965
Intermediate Similarity 0.819 NPC249811
Intermediate Similarity 0.8182 NPC172925
Intermediate Similarity 0.8173 NPC471186
Intermediate Similarity 0.8173 NPC172483
Intermediate Similarity 0.8155 NPC274443
Intermediate Similarity 0.8155 NPC255676
Intermediate Similarity 0.8148 NPC143768
Intermediate Similarity 0.8131 NPC475002
Intermediate Similarity 0.8131 NPC474057
Intermediate Similarity 0.8131 NPC95126
Intermediate Similarity 0.8131 NPC265513
Intermediate Similarity 0.8125 NPC477704
Intermediate Similarity 0.8125 NPC477693
Intermediate Similarity 0.8119 NPC229242
Intermediate Similarity 0.8113 NPC318327
Intermediate Similarity 0.8081 NPC34243
Intermediate Similarity 0.807 NPC167323
Intermediate Similarity 0.807 NPC269923
Intermediate Similarity 0.8058 NPC244427
Intermediate Similarity 0.8058 NPC222390
Intermediate Similarity 0.8056 NPC280789
Intermediate Similarity 0.8043 NPC285716
Intermediate Similarity 0.8043 NPC17408
Intermediate Similarity 0.8043 NPC127343
Intermediate Similarity 0.8041 NPC9822
Intermediate Similarity 0.802 NPC477767
Intermediate Similarity 0.802 NPC226041
Intermediate Similarity 0.8 NPC93181
Intermediate Similarity 0.7982 NPC128368
Intermediate Similarity 0.7982 NPC470253
Intermediate Similarity 0.798 NPC153885
Intermediate Similarity 0.7979 NPC288903
Intermediate Similarity 0.7965 NPC202015
Intermediate Similarity 0.7961 NPC264728
Intermediate Similarity 0.7961 NPC473325
Intermediate Similarity 0.7941 NPC329387
Intermediate Similarity 0.7941 NPC317280
Intermediate Similarity 0.7941 NPC145052
Intermediate Similarity 0.7931 NPC85511
Intermediate Similarity 0.7931 NPC328107
Intermediate Similarity 0.7931 NPC318067
Intermediate Similarity 0.7925 NPC83409
Intermediate Similarity 0.7925 NPC85560
Intermediate Similarity 0.7925 NPC244933
Intermediate Similarity 0.7925 NPC185763
Intermediate Similarity 0.7921 NPC61944
Intermediate Similarity 0.7921 NPC261947
Intermediate Similarity 0.7909 NPC294458
Intermediate Similarity 0.79 NPC238219
Intermediate Similarity 0.789 NPC218855
Intermediate Similarity 0.789 NPC186128
Intermediate Similarity 0.7879 NPC86987
Intermediate Similarity 0.7879 NPC187725
Intermediate Similarity 0.7879 NPC133461
Intermediate Similarity 0.7879 NPC141607
Intermediate Similarity 0.7876 NPC318173
Intermediate Similarity 0.7864 NPC476042
Intermediate Similarity 0.7864 NPC221825
Intermediate Similarity 0.7857 NPC158157
Intermediate Similarity 0.7843 NPC239185
Intermediate Similarity 0.7843 NPC156021
Intermediate Similarity 0.7838 NPC217111
Intermediate Similarity 0.7838 NPC215419
Intermediate Similarity 0.7838 NPC476357
Intermediate Similarity 0.7838 NPC221275
Intermediate Similarity 0.783 NPC134120
Intermediate Similarity 0.7826 NPC103488
Intermediate Similarity 0.7822 NPC260233
Intermediate Similarity 0.7818 NPC471481
Intermediate Similarity 0.7812 NPC294134
Intermediate Similarity 0.7807 NPC204784
Intermediate Similarity 0.78 NPC323420
Intermediate Similarity 0.78 NPC1682
Intermediate Similarity 0.78 NPC59677
Intermediate Similarity 0.78 NPC155232
Intermediate Similarity 0.78 NPC188844
Intermediate Similarity 0.7798 NPC133308
Intermediate Similarity 0.7788 NPC323440
Intermediate Similarity 0.7788 NPC222968
Intermediate Similarity 0.7788 NPC80605
Intermediate Similarity 0.7778 NPC62765
Intermediate Similarity 0.7778 NPC84288
Intermediate Similarity 0.7778 NPC26224
Intermediate Similarity 0.7767 NPC120393
Intermediate Similarity 0.7767 NPC179411
Intermediate Similarity 0.7767 NPC49994
Intermediate Similarity 0.7767 NPC134882
Intermediate Similarity 0.7767 NPC271475
Intermediate Similarity 0.7766 NPC145053
Intermediate Similarity 0.7748 NPC234637
Intermediate Similarity 0.7748 NPC130591
Intermediate Similarity 0.7748 NPC326664
Intermediate Similarity 0.7745 NPC12695
Intermediate Similarity 0.7745 NPC469893
Intermediate Similarity 0.7745 NPC219573
Intermediate Similarity 0.7745 NPC185208
Intermediate Similarity 0.7742 NPC151405
Intermediate Similarity 0.7742 NPC139901
Intermediate Similarity 0.7736 NPC249067
Intermediate Similarity 0.7727 NPC471189
Intermediate Similarity 0.7727 NPC471188
Intermediate Similarity 0.7723 NPC261181
Intermediate Similarity 0.7714 NPC284477
Intermediate Similarity 0.7708 NPC267704
Intermediate Similarity 0.77 NPC317645
Intermediate Similarity 0.77 NPC284475
Intermediate Similarity 0.7699 NPC212891
Intermediate Similarity 0.7699 NPC469843
Intermediate Similarity 0.7692 NPC325497
Intermediate Similarity 0.7692 NPC54647
Intermediate Similarity 0.7685 NPC156648
Intermediate Similarity 0.7685 NPC112903
Intermediate Similarity 0.7677 NPC231591
Intermediate Similarity 0.767 NPC469891
Intermediate Similarity 0.767 NPC270654
Intermediate Similarity 0.767 NPC469892
Intermediate Similarity 0.767 NPC469890
Intermediate Similarity 0.767 NPC103048
Intermediate Similarity 0.767 NPC265220
Intermediate Similarity 0.767 NPC240042
Intermediate Similarity 0.7667 NPC115797
Intermediate Similarity 0.7667 NPC51448
Intermediate Similarity 0.766 NPC190567
Intermediate Similarity 0.7658 NPC242957
Intermediate Similarity 0.7658 NPC206414
Intermediate Similarity 0.7658 NPC306977
Intermediate Similarity 0.7658 NPC287055
Intermediate Similarity 0.7653 NPC194326
Intermediate Similarity 0.7652 NPC476645
Intermediate Similarity 0.7652 NPC472708
Intermediate Similarity 0.7647 NPC206764
Intermediate Similarity 0.7642 NPC474365
Intermediate Similarity 0.7642 NPC301943
Intermediate Similarity 0.7632 NPC45794
Intermediate Similarity 0.7632 NPC160199
Intermediate Similarity 0.7629 NPC123476
Intermediate Similarity 0.7627 NPC275145
Intermediate Similarity 0.7619 NPC476993
Intermediate Similarity 0.7619 NPC469481
Intermediate Similarity 0.7619 NPC282895
Intermediate Similarity 0.7619 NPC109514
Intermediate Similarity 0.7615 NPC281604
Intermediate Similarity 0.7611 NPC322197
Intermediate Similarity 0.7611 NPC9274
Intermediate Similarity 0.7604 NPC273758
Intermediate Similarity 0.7604 NPC270507
Intermediate Similarity 0.76 NPC110420
Intermediate Similarity 0.76 NPC277277
Intermediate Similarity 0.76 NPC173413
Intermediate Similarity 0.76 NPC67585
Intermediate Similarity 0.76 NPC303967
Intermediate Similarity 0.7596 NPC75724
Intermediate Similarity 0.7593 NPC95178
Intermediate Similarity 0.7593 NPC69332
Intermediate Similarity 0.7593 NPC29989
Intermediate Similarity 0.7589 NPC196673
Intermediate Similarity 0.7589 NPC153053
Intermediate Similarity 0.7579 NPC273033
Intermediate Similarity 0.7579 NPC12936
Intermediate Similarity 0.7576 NPC157778
Intermediate Similarity 0.7563 NPC295664
Intermediate Similarity 0.7553 NPC300205
Intermediate Similarity 0.7553 NPC272260
Intermediate Similarity 0.7551 NPC307
Intermediate Similarity 0.7551 NPC160339
Intermediate Similarity 0.7551 NPC318107

Drug Structure

External Identifiers

TTD   DIB014095
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  258.13
ALogP  -0.4154
MLogP  2.89
XLogP  4.035
HDA  3
HBD  1
Rotatable Bonds  5
TPSA  54.37
RO5 Violation  0