Drug Information

Drug ID:  NPD1245
Drug Name:  Suprofen
Molecular Formula:  C14H12O3S
Canonical SMILES:  OC(=O)C(c1ccc(cc1)C(=O)c1cccs1)C
Standard InCHI:  InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)
Standard InCHIKey:  MDKGKXOCJGEUJW-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD1245

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
Intermediate Similarity 0.7607 NPC329556
Intermediate Similarity 0.7521 NPC25458
Intermediate Similarity 0.7521 NPC304873
Intermediate Similarity 0.7417 NPC37914
Intermediate Similarity 0.7411 NPC274455
Intermediate Similarity 0.7411 NPC70940
Intermediate Similarity 0.7411 NPC86670
Intermediate Similarity 0.7405 NPC475082
Intermediate Similarity 0.7391 NPC175376
Intermediate Similarity 0.735 NPC217621
Intermediate Similarity 0.7345 NPC110704
Intermediate Similarity 0.7333 NPC105899
Intermediate Similarity 0.7297 NPC322387
Intermediate Similarity 0.7288 NPC473325
Intermediate Similarity 0.725 NPC329282
Intermediate Similarity 0.7213 NPC249811
Intermediate Similarity 0.7179 NPC253423
Intermediate Similarity 0.7143 NPC471721
Intermediate Similarity 0.712 NPC66208
Intermediate Similarity 0.7119 NPC229242
Intermediate Similarity 0.7087 NPC476357
Intermediate Similarity 0.7049 NPC172483
Intermediate Similarity 0.7025 NPC274443
Intermediate Similarity 0.7025 NPC247976
Intermediate Similarity 0.7025 NPC255676
Intermediate Similarity 0.7016 NPC318327
Remote Similarity 0.6992 NPC83409
Remote Similarity 0.6992 NPC185763
Remote Similarity 0.6953 NPC186933
Remote Similarity 0.6949 NPC61944
Remote Similarity 0.6942 NPC244427
Remote Similarity 0.6942 NPC222390
Remote Similarity 0.6937 NPC307163
Remote Similarity 0.6937 NPC285773
Remote Similarity 0.693 NPC329064
Remote Similarity 0.6929 NPC93287
Remote Similarity 0.6905 NPC474057
Remote Similarity 0.6867 NPC85059
Remote Similarity 0.6855 NPC100767
Remote Similarity 0.685 NPC292834
Remote Similarity 0.6846 NPC158157
Remote Similarity 0.6818 NPC472708
Remote Similarity 0.6814 NPC95965
Remote Similarity 0.681 NPC62765
Remote Similarity 0.6807 NPC261947
Remote Similarity 0.6803 NPC284477
Remote Similarity 0.6803 NPC320891
Remote Similarity 0.68 NPC112903
Remote Similarity 0.6795 NPC145990
Remote Similarity 0.6774 NPC134120
Remote Similarity 0.6757 NPC145053
Remote Similarity 0.675 NPC156021
Remote Similarity 0.6746 NPC83628
Remote Similarity 0.6746 NPC265407
Remote Similarity 0.6723 NPC172925
Remote Similarity 0.6721 NPC282895
Remote Similarity 0.672 NPC30594
Remote Similarity 0.672 NPC37622
Remote Similarity 0.6719 NPC186128
Remote Similarity 0.6696 NPC69057
Remote Similarity 0.6694 NPC249067
Remote Similarity 0.6692 NPC274839
Remote Similarity 0.6691 NPC318067
Remote Similarity 0.6667 NPC143768
Remote Similarity 0.6667 NPC127343
Remote Similarity 0.6667 NPC167323
Remote Similarity 0.6667 NPC24122
Remote Similarity 0.6667 NPC160199
Remote Similarity 0.6667 NPC190567
Remote Similarity 0.6667 NPC269923
Remote Similarity 0.6641 NPC265513
Remote Similarity 0.6639 NPC228435
Remote Similarity 0.6639 NPC203925
Remote Similarity 0.6639 NPC261181
Remote Similarity 0.6637 NPC44830
Remote Similarity 0.6637 NPC288903
Remote Similarity 0.6617 NPC318173
Remote Similarity 0.6615 NPC196673
Remote Similarity 0.6614 NPC85493
Remote Similarity 0.661 NPC133461
Remote Similarity 0.6609 NPC307
Remote Similarity 0.6609 NPC160339
Remote Similarity 0.6609 NPC318107
Remote Similarity 0.6589 NPC280789
Remote Similarity 0.6585 NPC225079
Remote Similarity 0.6585 NPC70624
Remote Similarity 0.6583 NPC130398
Remote Similarity 0.6577 NPC300205
Remote Similarity 0.6569 NPC328107
Remote Similarity 0.6569 NPC85511
Remote Similarity 0.6569 NPC472704
Remote Similarity 0.6567 NPC204784
Remote Similarity 0.6567 NPC202015
Remote Similarity 0.6565 NPC217111
Remote Similarity 0.6557 NPC225060
Remote Similarity 0.6555 NPC153885
Remote Similarity 0.6549 NPC130655
Remote Similarity 0.6544 NPC25168
Remote Similarity 0.6538 NPC128368
Remote Similarity 0.6538 NPC470253
Remote Similarity 0.6532 NPC188895
Remote Similarity 0.6532 NPC45613
Remote Similarity 0.6525 NPC173413
Remote Similarity 0.6525 NPC277277
Remote Similarity 0.6525 NPC185501
Remote Similarity 0.6525 NPC84288
Remote Similarity 0.6522 NPC294134
Remote Similarity 0.6522 NPC252067
Remote Similarity 0.6518 NPC285716
Remote Similarity 0.6518 NPC164086
Remote Similarity 0.6518 NPC17408
Remote Similarity 0.6512 NPC210089
Remote Similarity 0.6512 NPC260818
Remote Similarity 0.6508 NPC209632
Remote Similarity 0.6504 NPC325497
Remote Similarity 0.6504 NPC146351
Remote Similarity 0.65 NPC34243
Remote Similarity 0.65 NPC289883
Remote Similarity 0.65 NPC238219
Remote Similarity 0.6496 NPC157778
Remote Similarity 0.6496 NPC472703
Remote Similarity 0.6491 NPC273758
Remote Similarity 0.6489 NPC153053
Remote Similarity 0.6489 NPC307651
Remote Similarity 0.6486 NPC36342
Remote Similarity 0.6486 NPC285470
Remote Similarity 0.6486 NPC2785
Remote Similarity 0.648 NPC474365
Remote Similarity 0.648 NPC301943
Remote Similarity 0.648 NPC89886
Remote Similarity 0.6475 NPC289201
Remote Similarity 0.6475 NPC92754
Remote Similarity 0.6475 NPC249912
Remote Similarity 0.6475 NPC276775
Remote Similarity 0.6471 NPC317645
Remote Similarity 0.6471 NPC165197
Remote Similarity 0.6466 NPC469843
Remote Similarity 0.6462 NPC321852
Remote Similarity 0.6462 NPC218855
Remote Similarity 0.6462 NPC158282
Remote Similarity 0.646 NPC12936
Remote Similarity 0.646 NPC273033
Remote Similarity 0.6457 NPC142326
Remote Similarity 0.6457 NPC94751
Remote Similarity 0.6457 NPC244933
Remote Similarity 0.6457 NPC85560
Remote Similarity 0.6454 NPC477432
Remote Similarity 0.6452 NPC42211
Remote Similarity 0.6452 NPC264728
Remote Similarity 0.6452 NPC136810
Remote Similarity 0.6452 NPC112552
Remote Similarity 0.6452 NPC128248
Remote Similarity 0.6452 NPC133809
Remote Similarity 0.6446 NPC260233
Remote Similarity 0.6439 NPC93181
Remote Similarity 0.6439 NPC215419
Remote Similarity 0.6439 NPC32356
Remote Similarity 0.6435 NPC470794
Remote Similarity 0.6434 NPC95172
Remote Similarity 0.6429 NPC114594
Remote Similarity 0.6429 NPC472222
Remote Similarity 0.6429 NPC472221
Remote Similarity 0.6429 NPC31786
Remote Similarity 0.6423 NPC317280
Remote Similarity 0.6423 NPC329387
Remote Similarity 0.6423 NPC78701
Remote Similarity 0.6423 NPC49994
Remote Similarity 0.6423 NPC35448
Remote Similarity 0.6418 NPC94425
Remote Similarity 0.6418 NPC80605
Remote Similarity 0.6418 NPC222968
Remote Similarity 0.6418 NPC323440
Remote Similarity 0.6417 NPC1682
Remote Similarity 0.6417 NPC155232
Remote Similarity 0.6417 NPC188844
Remote Similarity 0.6412 NPC471481
Remote Similarity 0.6412 NPC272524
Remote Similarity 0.641 NPC43945
Remote Similarity 0.6406 NPC226699
Remote Similarity 0.6406 NPC203732
Remote Similarity 0.6406 NPC211439
Remote Similarity 0.6406 NPC141523
Remote Similarity 0.6406 NPC34715
Remote Similarity 0.6406 NPC156648
Remote Similarity 0.6403 NPC117794
Remote Similarity 0.6403 NPC295664
Remote Similarity 0.64 NPC475978
Remote Similarity 0.64 NPC474820
Remote Similarity 0.6397 NPC232958
Remote Similarity 0.6396 NPC245966
Remote Similarity 0.6391 NPC161304
Remote Similarity 0.6391 NPC322197
Remote Similarity 0.6387 NPC19256
Remote Similarity 0.6385 NPC476003
Remote Similarity 0.6385 NPC95126
Remote Similarity 0.6385 NPC475002
Remote Similarity 0.6383 NPC115797
Remote Similarity 0.6383 NPC51448
Remote Similarity 0.6378 NPC471186
Remote Similarity 0.6378 NPC472919

Drug Structure

External Identifiers

TTD   DAP000730
DrugBank   DB00870
ChEMBL   CHEMBL956
IUPHAR/BPS   7298
PharmaGKB   PA451569
KEGG Drug   D00452
PubChem CID   5359
ChEBI   9362
CAS Number  40828-46-4

Drug Properties

Molecular Weight  260.05
ALogP  0.3818
MLogP  2.56
XLogP  3.678
HDA  3
HBD  1
Rotatable Bonds  6
TPSA  82.61
RO5 Violation  0