Drug Information

Drug ID:  NPD1089
Drug Name:  Ibuprofen
Molecular Formula:  C13H18O2
Canonical SMILES:  CC(Cc1ccc(cc1)C(C(=O)O)C)C
Standard InCHI:  InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
Standard InCHIKey:  HEFNNWSXXWATRW-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD1089

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 1.0 NPC70940
High Similarity 1.0 NPC86670
High Similarity 1.0 NPC274455
High Similarity 0.9643 NPC322387
High Similarity 0.9167 NPC285773
High Similarity 0.908 NPC329064
High Similarity 0.8941 NPC44830
High Similarity 0.881 NPC127343
High Similarity 0.8737 NPC304873
High Similarity 0.8721 NPC288903
High Similarity 0.8602 NPC261947
High Similarity 0.8526 NPC217621
High Similarity 0.8523 NPC95965
High Similarity 0.8523 NPC294134
Intermediate Similarity 0.8495 NPC172925
Intermediate Similarity 0.8438 NPC128248
Intermediate Similarity 0.8438 NPC225079
Intermediate Similarity 0.8438 NPC133809
Intermediate Similarity 0.8438 NPC136810
Intermediate Similarity 0.8384 NPC94751
Intermediate Similarity 0.8384 NPC142326
Intermediate Similarity 0.8384 NPC37914
Intermediate Similarity 0.837 NPC86987
Intermediate Similarity 0.8351 NPC25458
Intermediate Similarity 0.8316 NPC253423
Intermediate Similarity 0.83 NPC249811
Intermediate Similarity 0.8295 NPC270507
Intermediate Similarity 0.8283 NPC105899
Intermediate Similarity 0.8265 NPC329556
Intermediate Similarity 0.8247 NPC264728
Intermediate Similarity 0.8229 NPC229242
Intermediate Similarity 0.8202 NPC267704
Intermediate Similarity 0.8182 NPC323103
Intermediate Similarity 0.8182 NPC329282
Intermediate Similarity 0.8182 NPC103387
Intermediate Similarity 0.8172 NPC110704
Intermediate Similarity 0.8172 NPC317645
Intermediate Similarity 0.8155 NPC66208
Intermediate Similarity 0.8152 NPC9822
Intermediate Similarity 0.814 NPC103488
Intermediate Similarity 0.8125 NPC226041
Intermediate Similarity 0.8125 NPC477767
Intermediate Similarity 0.8065 NPC84288
Intermediate Similarity 0.8061 NPC473325
Intermediate Similarity 0.8058 NPC475002
Intermediate Similarity 0.8058 NPC95126
Intermediate Similarity 0.8041 NPC120393
Intermediate Similarity 0.8021 NPC469893
Intermediate Similarity 0.8021 NPC61944
Intermediate Similarity 0.8 NPC471721
Intermediate Similarity 0.7959 NPC221825
Intermediate Similarity 0.7955 NPC285716
Intermediate Similarity 0.7955 NPC17408
Intermediate Similarity 0.7955 NPC121800
Intermediate Similarity 0.7955 NPC157055
Intermediate Similarity 0.7938 NPC469891
Intermediate Similarity 0.7938 NPC469890
Intermediate Similarity 0.7938 NPC469892
Intermediate Similarity 0.7931 NPC224544
Intermediate Similarity 0.7925 NPC186933
Intermediate Similarity 0.7921 NPC471186
Intermediate Similarity 0.79 NPC255676
Intermediate Similarity 0.79 NPC247976
Intermediate Similarity 0.7879 NPC469481
Intermediate Similarity 0.7872 NPC62765
Intermediate Similarity 0.7864 NPC318327
Intermediate Similarity 0.7857 NPC271475
Intermediate Similarity 0.7857 NPC160548
Intermediate Similarity 0.7857 NPC175852
Intermediate Similarity 0.7857 NPC210529
Intermediate Similarity 0.7857 NPC155429
Intermediate Similarity 0.7843 NPC83409
Intermediate Similarity 0.7843 NPC85560
Intermediate Similarity 0.7843 NPC244933
Intermediate Similarity 0.7843 NPC185763
Intermediate Similarity 0.7841 NPC170484
Intermediate Similarity 0.7826 NPC474211
Intermediate Similarity 0.78 NPC475978
Intermediate Similarity 0.78 NPC474820
Intermediate Similarity 0.78 NPC284477
Intermediate Similarity 0.7791 NPC189371
Intermediate Similarity 0.7778 NPC230068
Intermediate Similarity 0.7778 NPC7435
Intermediate Similarity 0.7757 NPC221275
Intermediate Similarity 0.7745 NPC172483
Intermediate Similarity 0.7736 NPC93287
Intermediate Similarity 0.7723 NPC160382
Intermediate Similarity 0.7723 NPC274443
Intermediate Similarity 0.7717 NPC474354
Intermediate Similarity 0.7714 NPC474057
Intermediate Similarity 0.7708 NPC323164
Intermediate Similarity 0.77 NPC94487
Intermediate Similarity 0.77 NPC52472
Intermediate Similarity 0.77 NPC282895
Intermediate Similarity 0.767 NPC100767
Intermediate Similarity 0.766 NPC477693
Intermediate Similarity 0.766 NPC477704
Intermediate Similarity 0.7647 NPC19136
Intermediate Similarity 0.7647 NPC472221
Intermediate Similarity 0.7647 NPC472222
Intermediate Similarity 0.7642 NPC292834
Intermediate Similarity 0.7634 NPC318107
Intermediate Similarity 0.7634 NPC93843
Intermediate Similarity 0.7624 NPC222390
Intermediate Similarity 0.7624 NPC244427
Intermediate Similarity 0.7615 NPC212891
Intermediate Similarity 0.7614 NPC298023
Intermediate Similarity 0.7609 NPC168855
Intermediate Similarity 0.7604 NPC141607
Intermediate Similarity 0.7604 NPC187725
Intermediate Similarity 0.76 NPC245561
Intermediate Similarity 0.76 NPC203925
Intermediate Similarity 0.76 NPC476042
Intermediate Similarity 0.76 NPC146351
Intermediate Similarity 0.76 NPC228435
Intermediate Similarity 0.7596 NPC112903
Intermediate Similarity 0.7593 NPC476357
Intermediate Similarity 0.7579 NPC1793
Intermediate Similarity 0.7579 NPC220893
Intermediate Similarity 0.7573 NPC321670
Intermediate Similarity 0.7558 NPC285679
Intermediate Similarity 0.7551 NPC130398
Intermediate Similarity 0.7549 NPC13426
Intermediate Similarity 0.7545 NPC160199
Intermediate Similarity 0.7545 NPC45794
Intermediate Similarity 0.7527 NPC252067
Intermediate Similarity 0.7525 NPC70624
Intermediate Similarity 0.7524 NPC85493
Intermediate Similarity 0.75 NPC109241
Intermediate Similarity 0.75 NPC225060
Intermediate Similarity 0.75 NPC477770
Intermediate Similarity 0.75 NPC78701
Intermediate Similarity 0.75 NPC317280
Intermediate Similarity 0.75 NPC35448
Intermediate Similarity 0.75 NPC153053
Intermediate Similarity 0.75 NPC329387
Intermediate Similarity 0.7477 NPC471189
Intermediate Similarity 0.7477 NPC471188
Intermediate Similarity 0.7477 NPC321852
Intermediate Similarity 0.7477 NPC328694
Intermediate Similarity 0.7473 NPC133050
Intermediate Similarity 0.7473 NPC145053
Intermediate Similarity 0.7471 NPC108218
Intermediate Similarity 0.7451 NPC188895
Intermediate Similarity 0.7449 NPC34243
Intermediate Similarity 0.7449 NPC261181
Intermediate Similarity 0.7442 NPC74458
Intermediate Similarity 0.7431 NPC93181
Intermediate Similarity 0.7429 NPC21929
Intermediate Similarity 0.7429 NPC228737
Intermediate Similarity 0.7426 NPC280869
Intermediate Similarity 0.7426 NPC12730
Intermediate Similarity 0.7426 NPC325497
Intermediate Similarity 0.7423 NPC133461
Intermediate Similarity 0.7411 NPC472708
Intermediate Similarity 0.7407 NPC143768
Intermediate Similarity 0.7407 NPC128368
Intermediate Similarity 0.7404 NPC13495
Intermediate Similarity 0.74 NPC270654
Intermediate Similarity 0.74 NPC249912
Intermediate Similarity 0.74 NPC156021
Intermediate Similarity 0.74 NPC324569
Intermediate Similarity 0.74 NPC293628
Intermediate Similarity 0.74 NPC276775
Intermediate Similarity 0.74 NPC92754
Intermediate Similarity 0.74 NPC289201
Intermediate Similarity 0.74 NPC10781
Intermediate Similarity 0.74 NPC122493
Intermediate Similarity 0.7396 NPC231591
Intermediate Similarity 0.7383 NPC265513
Intermediate Similarity 0.7383 NPC260818
Intermediate Similarity 0.7374 NPC206764
Intermediate Similarity 0.7368 NPC69057
Intermediate Similarity 0.7368 NPC167323
Intermediate Similarity 0.7368 NPC269923
Intermediate Similarity 0.7368 NPC89377
Intermediate Similarity 0.7368 NPC25168
Intermediate Similarity 0.7364 NPC9274
Intermediate Similarity 0.7363 NPC477703
Intermediate Similarity 0.7363 NPC328178
Intermediate Similarity 0.7363 NPC190567
Intermediate Similarity 0.7358 NPC31274
Intermediate Similarity 0.7347 NPC314690
Intermediate Similarity 0.7347 NPC153885
Intermediate Similarity 0.7345 NPC183339
Intermediate Similarity 0.7345 NPC133389
Intermediate Similarity 0.7345 NPC234337
Intermediate Similarity 0.734 NPC475710
Intermediate Similarity 0.7339 NPC294458
Intermediate Similarity 0.7333 NPC50192
Intermediate Similarity 0.7333 NPC317592
Intermediate Similarity 0.7327 NPC260000
Intermediate Similarity 0.7327 NPC145052
Intermediate Similarity 0.732 NPC26224
Intermediate Similarity 0.732 NPC258627
Intermediate Similarity 0.7315 NPC270699
Intermediate Similarity 0.7315 NPC82899
Intermediate Similarity 0.7315 NPC280789
Intermediate Similarity 0.7312 NPC197581
Intermediate Similarity 0.7308 NPC31786

Drug Structure

External Identifiers

TTD   DAP000780
DrugBank   DB01050
ChEMBL   CHEMBL521
IUPHAR/BPS   2713
PharmaGKB   PA449957
KEGG Drug   D00126
PubChem CID   3672
ChEBI   5855
CAS Number  15687-27-1

Drug Properties

Molecular Weight  206.13
ALogP  0.9491
MLogP  2.67
XLogP  5.342
HDA  2
HBD  1
Rotatable Bonds  8
TPSA  37.3
RO5 Violation  1