Drug Information

Drug ID:  NPD800
Drug Name:  Ibufenac
Molecular Formula:  C12H16O2
Canonical SMILES:  CC(Cc1ccc(cc1)CC(=O)O)C
Standard InCHI:  InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
Standard InCHIKey:  CYWFCPPBTWOZSF-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD800

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 0.9881 NPC274455
High Similarity 0.9881 NPC70940
High Similarity 0.9881 NPC86670
High Similarity 0.9524 NPC322387
High Similarity 0.9277 NPC285773
High Similarity 0.9186 NPC329064
High Similarity 0.9048 NPC44830
High Similarity 0.8916 NPC127343
High Similarity 0.8824 NPC288903
High Similarity 0.8632 NPC304873
High Similarity 0.8621 NPC95965
High Similarity 0.8621 NPC294134
High Similarity 0.8617 NPC217621
Intermediate Similarity 0.8495 NPC261947
Intermediate Similarity 0.8438 NPC25458
Intermediate Similarity 0.8404 NPC253423
Intermediate Similarity 0.8391 NPC270507
Intermediate Similarity 0.8387 NPC172925
Intermediate Similarity 0.8333 NPC133809
Intermediate Similarity 0.8333 NPC225079
Intermediate Similarity 0.8333 NPC128248
Intermediate Similarity 0.8333 NPC136810
Intermediate Similarity 0.8283 NPC94751
Intermediate Similarity 0.8283 NPC142326
Intermediate Similarity 0.8283 NPC37914
Intermediate Similarity 0.8276 NPC103387
Intermediate Similarity 0.8276 NPC323103
Intermediate Similarity 0.8261 NPC86987
Intermediate Similarity 0.8261 NPC317645
Intermediate Similarity 0.8261 NPC110704
Intermediate Similarity 0.8242 NPC9822
Intermediate Similarity 0.8211 NPC477767
Intermediate Similarity 0.82 NPC249811
Intermediate Similarity 0.8182 NPC105899
Intermediate Similarity 0.8163 NPC329556
Intermediate Similarity 0.8152 NPC84288
Intermediate Similarity 0.8144 NPC264728
Intermediate Similarity 0.8125 NPC229242
Intermediate Similarity 0.8105 NPC61944
Intermediate Similarity 0.809 NPC267704
Intermediate Similarity 0.8081 NPC329282
Intermediate Similarity 0.8058 NPC66208
Intermediate Similarity 0.8046 NPC121800
Intermediate Similarity 0.8023 NPC103488
Intermediate Similarity 0.8021 NPC226041
Intermediate Similarity 0.7961 NPC475002
Intermediate Similarity 0.7961 NPC95126
Intermediate Similarity 0.7959 NPC473325
Intermediate Similarity 0.7957 NPC62765
Intermediate Similarity 0.7952 NPC155429
Intermediate Similarity 0.7938 NPC210529
Intermediate Similarity 0.7938 NPC271475
Intermediate Similarity 0.7938 NPC120393
Intermediate Similarity 0.7938 NPC175852
Intermediate Similarity 0.7938 NPC160548
Intermediate Similarity 0.7931 NPC170484
Intermediate Similarity 0.7917 NPC469893
Intermediate Similarity 0.7905 NPC471721
Intermediate Similarity 0.7882 NPC189371
Intermediate Similarity 0.7879 NPC475978
Intermediate Similarity 0.7879 NPC474820
Intermediate Similarity 0.7857 NPC221825
Intermediate Similarity 0.7841 NPC285716
Intermediate Similarity 0.7841 NPC17408
Intermediate Similarity 0.7841 NPC157055
Intermediate Similarity 0.7835 NPC469892
Intermediate Similarity 0.7835 NPC469890
Intermediate Similarity 0.7835 NPC469891
Intermediate Similarity 0.783 NPC186933
Intermediate Similarity 0.7822 NPC471186
Intermediate Similarity 0.7816 NPC224544
Intermediate Similarity 0.78 NPC255676
Intermediate Similarity 0.78 NPC160382
Intermediate Similarity 0.78 NPC247976
Intermediate Similarity 0.7789 NPC323164
Intermediate Similarity 0.7778 NPC94487
Intermediate Similarity 0.7778 NPC52472
Intermediate Similarity 0.7778 NPC469481
Intermediate Similarity 0.7767 NPC318327
Intermediate Similarity 0.7745 NPC85560
Intermediate Similarity 0.7745 NPC185763
Intermediate Similarity 0.7745 NPC244933
Intermediate Similarity 0.7745 NPC83409
Intermediate Similarity 0.7742 NPC477704
Intermediate Similarity 0.7742 NPC477693
Intermediate Similarity 0.7723 NPC19136
Intermediate Similarity 0.7717 NPC318107
Intermediate Similarity 0.7717 NPC474211
Intermediate Similarity 0.77 NPC284477
Intermediate Similarity 0.7684 NPC187725
Intermediate Similarity 0.7684 NPC141607
Intermediate Similarity 0.7677 NPC146351
Intermediate Similarity 0.7677 NPC203925
Intermediate Similarity 0.7677 NPC228435
Intermediate Similarity 0.7677 NPC7435
Intermediate Similarity 0.7677 NPC245561
Intermediate Similarity 0.7667 NPC230068
Intermediate Similarity 0.7664 NPC221275
Intermediate Similarity 0.766 NPC220893
Intermediate Similarity 0.7647 NPC285679
Intermediate Similarity 0.7647 NPC172483
Intermediate Similarity 0.7642 NPC93287
Intermediate Similarity 0.7629 NPC130398
Intermediate Similarity 0.7624 NPC274443
Intermediate Similarity 0.7624 NPC13426
Intermediate Similarity 0.7619 NPC474057
Intermediate Similarity 0.7615 NPC160199
Intermediate Similarity 0.7609 NPC474354
Intermediate Similarity 0.76 NPC282895
Intermediate Similarity 0.76 NPC70624
Intermediate Similarity 0.7582 NPC477770
Intermediate Similarity 0.7576 NPC225060
Intermediate Similarity 0.7576 NPC78701
Intermediate Similarity 0.7576 NPC35448
Intermediate Similarity 0.7573 NPC100767
Intermediate Similarity 0.7558 NPC108218
Intermediate Similarity 0.7556 NPC145053
Intermediate Similarity 0.7549 NPC472222
Intermediate Similarity 0.7549 NPC472221
Intermediate Similarity 0.7547 NPC292834
Intermediate Similarity 0.7529 NPC74458
Intermediate Similarity 0.7527 NPC93843
Intermediate Similarity 0.7526 NPC34243
Intermediate Similarity 0.7526 NPC261181
Intermediate Similarity 0.7525 NPC244427
Intermediate Similarity 0.7525 NPC222390
Intermediate Similarity 0.7525 NPC188895
Intermediate Similarity 0.7523 NPC212891
Intermediate Similarity 0.75 NPC476357
Intermediate Similarity 0.75 NPC12730
Intermediate Similarity 0.75 NPC476042
Intermediate Similarity 0.75 NPC280869
Intermediate Similarity 0.75 NPC112903
Intermediate Similarity 0.75 NPC325497
Intermediate Similarity 0.75 NPC298023
Intermediate Similarity 0.75 NPC168855
Intermediate Similarity 0.7476 NPC13495
Intermediate Similarity 0.7476 NPC321670
Intermediate Similarity 0.7475 NPC122493
Intermediate Similarity 0.7475 NPC324569
Intermediate Similarity 0.7475 NPC276775
Intermediate Similarity 0.7475 NPC92754
Intermediate Similarity 0.7475 NPC10781
Intermediate Similarity 0.7475 NPC270654
Intermediate Similarity 0.7475 NPC249912
Intermediate Similarity 0.7475 NPC293628
Intermediate Similarity 0.7475 NPC289201
Intermediate Similarity 0.7474 NPC1793
Intermediate Similarity 0.7474 NPC231591
Intermediate Similarity 0.7455 NPC45794
Intermediate Similarity 0.7449 NPC206764
Intermediate Similarity 0.7447 NPC89377
Intermediate Similarity 0.7447 NPC69057
Intermediate Similarity 0.7444 NPC190567
Intermediate Similarity 0.7444 NPC477703
Intermediate Similarity 0.7429 NPC85493
Intermediate Similarity 0.7429 NPC31274
Intermediate Similarity 0.7419 NPC252067
Intermediate Similarity 0.7419 NPC475710
Intermediate Similarity 0.7416 NPC50192
Intermediate Similarity 0.7407 NPC109241
Intermediate Similarity 0.7407 NPC153053
Intermediate Similarity 0.7404 NPC317592
Intermediate Similarity 0.74 NPC260000
Intermediate Similarity 0.74 NPC317280
Intermediate Similarity 0.74 NPC329387
Intermediate Similarity 0.7396 NPC258627
Intermediate Similarity 0.7391 NPC197581
Intermediate Similarity 0.7387 NPC328694
Intermediate Similarity 0.7383 NPC471189
Intermediate Similarity 0.7383 NPC471188
Intermediate Similarity 0.7383 NPC321852
Intermediate Similarity 0.7363 NPC133050
Intermediate Similarity 0.7358 NPC234639
Intermediate Similarity 0.7356 NPC208075
Intermediate Similarity 0.7353 NPC474112
Intermediate Similarity 0.7339 NPC93181
Intermediate Similarity 0.7333 NPC156648
Intermediate Similarity 0.7333 NPC300205
Intermediate Similarity 0.7333 NPC228737
Intermediate Similarity 0.7333 NPC272260
Intermediate Similarity 0.7333 NPC21929
Intermediate Similarity 0.7327 NPC54647
Intermediate Similarity 0.7326 NPC208302
Intermediate Similarity 0.7321 NPC472708
Intermediate Similarity 0.732 NPC133461
Intermediate Similarity 0.7315 NPC17693
Intermediate Similarity 0.7315 NPC143768
Intermediate Similarity 0.7315 NPC128368
Intermediate Similarity 0.7312 NPC304538
Intermediate Similarity 0.7312 NPC44546
Intermediate Similarity 0.7303 NPC9796
Intermediate Similarity 0.73 NPC156021
Intermediate Similarity 0.729 NPC265513
Intermediate Similarity 0.729 NPC260818
Intermediate Similarity 0.729 NPC476003
Intermediate Similarity 0.7282 NPC474365
Intermediate Similarity 0.7282 NPC301943
Intermediate Similarity 0.7281 NPC269923
Intermediate Similarity 0.7281 NPC167323

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  192.12
ALogP  0.6891
MLogP  2.56
XLogP  5.049
HDA  2
HBD  1
Rotatable Bonds  7
TPSA  37.3
RO5 Violation  1