Drug Information

Drug ID:  NPD1087
Drug Name:  Ibuprofen Sodium
Molecular Formula:  C13H18O2.Na
Canonical SMILES:  CC(Cc1ccc(cc1)C(C(=O)[O-])C)C.[Na+]
Standard InCHI:  InChI=1S/C13H18O2.Na/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);/q;+1/p-1
Standard InCHIKey:  PTTPUWGBPLLBKW-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1087

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 0.9643 NPC70940
High Similarity 0.9643 NPC86670
High Similarity 0.9643 NPC274455
High Similarity 0.9286 NPC322387
High Similarity 0.9036 NPC288903
High Similarity 0.8824 NPC294134
High Similarity 0.881 NPC285773
High Similarity 0.8736 NPC329064
High Similarity 0.8588 NPC44830
High Similarity 0.8588 NPC270507
Intermediate Similarity 0.8471 NPC103387
Intermediate Similarity 0.8471 NPC323103
Intermediate Similarity 0.8452 NPC127343
Intermediate Similarity 0.8434 NPC103488
Intermediate Similarity 0.8427 NPC9822
Intermediate Similarity 0.8421 NPC304873
Intermediate Similarity 0.8387 NPC226041
Intermediate Similarity 0.8333 NPC84288
Intermediate Similarity 0.8316 NPC473325
Intermediate Similarity 0.828 NPC261947
Intermediate Similarity 0.8235 NPC285716
Intermediate Similarity 0.8235 NPC17408
Intermediate Similarity 0.8235 NPC121800
Intermediate Similarity 0.8235 NPC157055
Intermediate Similarity 0.8211 NPC221825
Intermediate Similarity 0.8211 NPC217621
Intermediate Similarity 0.8182 NPC95965
Intermediate Similarity 0.8172 NPC172925
Intermediate Similarity 0.8125 NPC136810
Intermediate Similarity 0.8125 NPC133809
Intermediate Similarity 0.8125 NPC225079
Intermediate Similarity 0.8125 NPC128248
Intermediate Similarity 0.8118 NPC170484
Intermediate Similarity 0.8081 NPC37914
Intermediate Similarity 0.8081 NPC142326
Intermediate Similarity 0.8081 NPC94751
Intermediate Similarity 0.8046 NPC230068
Intermediate Similarity 0.8043 NPC86987
Intermediate Similarity 0.8041 NPC25458
Intermediate Similarity 0.8021 NPC7435
Intermediate Similarity 0.8 NPC249811
Intermediate Similarity 0.8 NPC253423
Intermediate Similarity 0.798 NPC105899
Intermediate Similarity 0.7959 NPC329556
Intermediate Similarity 0.7938 NPC264728
Intermediate Similarity 0.7917 NPC229242
Intermediate Similarity 0.7889 NPC318107
Intermediate Similarity 0.7882 NPC298023
Intermediate Similarity 0.7879 NPC329282
Intermediate Similarity 0.7865 NPC267704
Intermediate Similarity 0.7864 NPC66208
Intermediate Similarity 0.7849 NPC110704
Intermediate Similarity 0.7849 NPC317645
Intermediate Similarity 0.7835 NPC203925
Intermediate Similarity 0.7835 NPC146351
Intermediate Similarity 0.7835 NPC476042
Intermediate Similarity 0.7831 NPC285679
Intermediate Similarity 0.7826 NPC220893
Intermediate Similarity 0.7812 NPC477767
Intermediate Similarity 0.7789 NPC130398
Intermediate Similarity 0.7778 NPC252067
Intermediate Similarity 0.7767 NPC95126
Intermediate Similarity 0.7767 NPC475002
Intermediate Similarity 0.7755 NPC70624
Intermediate Similarity 0.7732 NPC35448
Intermediate Similarity 0.7732 NPC225060
Intermediate Similarity 0.7732 NPC120393
Intermediate Similarity 0.7732 NPC78701
Intermediate Similarity 0.7727 NPC145053
Intermediate Similarity 0.7714 NPC471721
Intermediate Similarity 0.7711 NPC74458
Intermediate Similarity 0.7708 NPC469893
Intermediate Similarity 0.7708 NPC61944
Intermediate Similarity 0.7684 NPC261181
Intermediate Similarity 0.7677 NPC188895
Intermediate Similarity 0.766 NPC133461
Intermediate Similarity 0.7653 NPC325497
Intermediate Similarity 0.7642 NPC186933
Intermediate Similarity 0.7634 NPC231591
Intermediate Similarity 0.7629 NPC469890
Intermediate Similarity 0.7629 NPC270654
Intermediate Similarity 0.7629 NPC469892
Intermediate Similarity 0.7629 NPC249912
Intermediate Similarity 0.7629 NPC276775
Intermediate Similarity 0.7629 NPC92754
Intermediate Similarity 0.7629 NPC469891
Intermediate Similarity 0.7624 NPC471186
Intermediate Similarity 0.7619 NPC128368
Intermediate Similarity 0.7614 NPC477703
Intermediate Similarity 0.7614 NPC190567
Intermediate Similarity 0.7609 NPC89377
Intermediate Similarity 0.7609 NPC69057
Intermediate Similarity 0.76 NPC255676
Intermediate Similarity 0.76 NPC247976
Intermediate Similarity 0.7586 NPC224544
Intermediate Similarity 0.7582 NPC475710
Intermediate Similarity 0.7579 NPC153885
Intermediate Similarity 0.7576 NPC469481
Intermediate Similarity 0.7573 NPC318327
Intermediate Similarity 0.7556 NPC197581
Intermediate Similarity 0.7553 NPC62765
Intermediate Similarity 0.7551 NPC145052
Intermediate Similarity 0.7551 NPC160548
Intermediate Similarity 0.7551 NPC210529
Intermediate Similarity 0.7551 NPC175852
Intermediate Similarity 0.7551 NPC271475
Intermediate Similarity 0.7549 NPC185763
Intermediate Similarity 0.7549 NPC244933
Intermediate Similarity 0.7549 NPC83409
Intermediate Similarity 0.7549 NPC85560
Intermediate Similarity 0.7529 NPC208075
Intermediate Similarity 0.7525 NPC31786
Intermediate Similarity 0.7524 NPC82899
Intermediate Similarity 0.7524 NPC270699
Intermediate Similarity 0.7524 NPC280789
Intermediate Similarity 0.75 NPC158854
Intermediate Similarity 0.75 NPC475978
Intermediate Similarity 0.75 NPC214067
Intermediate Similarity 0.75 NPC474112
Intermediate Similarity 0.75 NPC272260
Intermediate Similarity 0.75 NPC196246
Intermediate Similarity 0.75 NPC238219
Intermediate Similarity 0.75 NPC160339
Intermediate Similarity 0.75 NPC284477
Intermediate Similarity 0.75 NPC155429
Intermediate Similarity 0.75 NPC474211
Intermediate Similarity 0.75 NPC474820
Intermediate Similarity 0.75 NPC300205
Intermediate Similarity 0.75 NPC307
Intermediate Similarity 0.7477 NPC221275
Intermediate Similarity 0.7476 NPC56493
Intermediate Similarity 0.7471 NPC9796
Intermediate Similarity 0.7453 NPC93287
Intermediate Similarity 0.7451 NPC209632
Intermediate Similarity 0.7451 NPC172483
Intermediate Similarity 0.7447 NPC298115
Intermediate Similarity 0.7442 NPC189371
Intermediate Similarity 0.7429 NPC1082
Intermediate Similarity 0.7429 NPC474057
Intermediate Similarity 0.7429 NPC305912
Intermediate Similarity 0.7426 NPC474365
Intermediate Similarity 0.7426 NPC301943
Intermediate Similarity 0.7426 NPC160382
Intermediate Similarity 0.7426 NPC274443
Intermediate Similarity 0.7423 NPC260233
Intermediate Similarity 0.7416 NPC164086
Intermediate Similarity 0.7416 NPC328178
Intermediate Similarity 0.7412 NPC271437
Intermediate Similarity 0.7407 NPC198023
Intermediate Similarity 0.7404 NPC17417
Intermediate Similarity 0.7404 NPC10251
Intermediate Similarity 0.7404 NPC469636
Intermediate Similarity 0.7404 NPC265407
Intermediate Similarity 0.7404 NPC83628
Intermediate Similarity 0.74 NPC94487
Intermediate Similarity 0.74 NPC42211
Intermediate Similarity 0.74 NPC282895
Intermediate Similarity 0.74 NPC52472
Intermediate Similarity 0.7396 NPC1682
Intermediate Similarity 0.7396 NPC155232
Intermediate Similarity 0.7396 NPC323164
Intermediate Similarity 0.7396 NPC188844
Intermediate Similarity 0.7391 NPC474354
Intermediate Similarity 0.7391 NPC58616
Intermediate Similarity 0.7386 NPC137847
Intermediate Similarity 0.7386 NPC36342
Intermediate Similarity 0.7386 NPC285470
Intermediate Similarity 0.7386 NPC76455
Intermediate Similarity 0.7386 NPC2785
Intermediate Similarity 0.7379 NPC119271
Intermediate Similarity 0.7379 NPC30594
Intermediate Similarity 0.7379 NPC37622
Intermediate Similarity 0.7379 NPC100767
Intermediate Similarity 0.7374 NPC322598
Intermediate Similarity 0.7368 NPC173413
Intermediate Similarity 0.7368 NPC58872
Intermediate Similarity 0.7358 NPC292834
Intermediate Similarity 0.7353 NPC472221
Intermediate Similarity 0.7353 NPC19136
Intermediate Similarity 0.7353 NPC472222
Intermediate Similarity 0.7353 NPC114594
Intermediate Similarity 0.734 NPC477693
Intermediate Similarity 0.734 NPC157778
Intermediate Similarity 0.734 NPC153308
Intermediate Similarity 0.734 NPC304760
Intermediate Similarity 0.734 NPC477704
Intermediate Similarity 0.7339 NPC212891
Intermediate Similarity 0.7333 NPC174099
Intermediate Similarity 0.7333 NPC100039
Intermediate Similarity 0.7333 NPC93084
Intermediate Similarity 0.7333 NPC251854
Intermediate Similarity 0.7327 NPC244427
Intermediate Similarity 0.7327 NPC45613
Intermediate Similarity 0.7327 NPC222390
Intermediate Similarity 0.7315 NPC476357
Intermediate Similarity 0.7312 NPC164526
Intermediate Similarity 0.7312 NPC93843
Intermediate Similarity 0.7308 NPC112903
Intermediate Similarity 0.73 NPC245561
Intermediate Similarity 0.73 NPC118343

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  205.12
ALogP  0.2713
MLogP  2.67
XLogP  4.861
HDA  2
HBD  0
Rotatable Bonds  8
TPSA  40.13
RO5 Violation  0