Drug Information

Drug ID:  NPD3327
Drug Name:  Parecoxib
Molecular Formula:  C19H18N2O4S
Canonical SMILES:  CCC(=NS(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1)O
Standard InCHI:  InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)
Standard InCHIKey:  TZRHLKRLEZJVIJ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD3327

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 0.7241 NPC264400
Remote Similarity 0.6425 NPC134848
Remote Similarity 0.6345 NPC243058
Remote Similarity 0.6326 NPC322064
Remote Similarity 0.6321 NPC303951
Remote Similarity 0.6313 NPC203635
Remote Similarity 0.63 NPC206186
Remote Similarity 0.6291 NPC23294
Remote Similarity 0.6289 NPC303225
Remote Similarity 0.6281 NPC282103
Remote Similarity 0.6269 NPC221873
Remote Similarity 0.6262 NPC474916
Remote Similarity 0.6257 NPC477889
Remote Similarity 0.625 NPC44161
Remote Similarity 0.625 NPC90415
Remote Similarity 0.6226 NPC39679
Remote Similarity 0.6221 NPC27041
Remote Similarity 0.6219 NPC238242
Remote Similarity 0.6218 NPC288430
Remote Similarity 0.621 NPC276657
Remote Similarity 0.6196 NPC237649
Remote Similarity 0.6196 NPC300596
Remote Similarity 0.6193 NPC256268
Remote Similarity 0.6193 NPC67659
Remote Similarity 0.619 NPC103250
Remote Similarity 0.6186 NPC12344
Remote Similarity 0.6186 NPC110182
Remote Similarity 0.6176 NPC56170
Remote Similarity 0.6172 NPC471944
Remote Similarity 0.6169 NPC194040
Remote Similarity 0.6161 NPC472259
Remote Similarity 0.6157 NPC207866
Remote Similarity 0.6154 NPC191310
Remote Similarity 0.615 NPC86834
Remote Similarity 0.615 NPC210828
Remote Similarity 0.6142 NPC219848
Remote Similarity 0.614 NPC87413
Remote Similarity 0.614 NPC9894
Remote Similarity 0.6135 NPC470021
Remote Similarity 0.6117 NPC276517
Remote Similarity 0.6114 NPC316746
Remote Similarity 0.6091 NPC475607
Remote Similarity 0.6091 NPC269270
Remote Similarity 0.6085 NPC314648
Remote Similarity 0.6081 NPC220851
Remote Similarity 0.6078 NPC144381
Remote Similarity 0.6075 NPC144691
Remote Similarity 0.607 NPC473187
Remote Similarity 0.6063 NPC14686
Remote Similarity 0.6063 NPC150239
Remote Similarity 0.6061 NPC9475
Remote Similarity 0.6061 NPC474081
Remote Similarity 0.6059 NPC278434
Remote Similarity 0.6058 NPC90229
Remote Similarity 0.6056 NPC313345
Remote Similarity 0.6056 NPC313796
Remote Similarity 0.6056 NPC181527
Remote Similarity 0.6056 NPC315638
Remote Similarity 0.6056 NPC314855
Remote Similarity 0.6056 NPC471316
Remote Similarity 0.6051 NPC477888
Remote Similarity 0.6042 NPC476231
Remote Similarity 0.6041 NPC475594
Remote Similarity 0.6038 NPC317572
Remote Similarity 0.6033 NPC472242
Remote Similarity 0.603 NPC474041
Remote Similarity 0.6029 NPC306376
Remote Similarity 0.6028 NPC4687
Remote Similarity 0.6028 NPC315545
Remote Similarity 0.6028 NPC283117
Remote Similarity 0.6028 NPC183777
Remote Similarity 0.6028 NPC314297
Remote Similarity 0.6028 NPC249583
Remote Similarity 0.6027 NPC62995
Remote Similarity 0.6027 NPC3207
Remote Similarity 0.601 NPC204867
Remote Similarity 0.601 NPC471743
Remote Similarity 0.601 NPC84347
Remote Similarity 0.6009 NPC16352
Remote Similarity 0.6 NPC159722
Remote Similarity 0.6 NPC271792
Remote Similarity 0.6 NPC168486
Remote Similarity 0.6 NPC280714
Remote Similarity 0.6 NPC293151
Remote Similarity 0.6 NPC222592
Remote Similarity 0.5991 NPC323969
Remote Similarity 0.5991 NPC174760
Remote Similarity 0.599 NPC190007
Remote Similarity 0.599 NPC474409
Remote Similarity 0.599 NPC322644
Remote Similarity 0.5982 NPC239763
Remote Similarity 0.5982 NPC237740
Remote Similarity 0.5982 NPC190401
Remote Similarity 0.5981 NPC473814
Remote Similarity 0.5981 NPC175602
Remote Similarity 0.5981 NPC78767
Remote Similarity 0.5973 NPC247803
Remote Similarity 0.5972 NPC61038
Remote Similarity 0.5963 NPC219087
Remote Similarity 0.5962 NPC93390
Remote Similarity 0.5961 NPC94943
Remote Similarity 0.5959 NPC177404
Remote Similarity 0.5955 NPC74969
Remote Similarity 0.5955 NPC330009
Remote Similarity 0.5953 NPC270918
Remote Similarity 0.5953 NPC53344
Remote Similarity 0.5952 NPC472284
Remote Similarity 0.5952 NPC102008
Remote Similarity 0.595 NPC164340
Remote Similarity 0.595 NPC475761
Remote Similarity 0.5947 NPC194740
Remote Similarity 0.5945 NPC314834
Remote Similarity 0.5945 NPC124086
Remote Similarity 0.5942 NPC67551
Remote Similarity 0.5934 NPC472243
Remote Similarity 0.5933 NPC470023
Remote Similarity 0.5931 NPC160381
Remote Similarity 0.5931 NPC150308
Remote Similarity 0.5928 NPC268393
Remote Similarity 0.5928 NPC298840
Remote Similarity 0.5928 NPC303384
Remote Similarity 0.5928 NPC13599
Remote Similarity 0.5928 NPC189116
Remote Similarity 0.5928 NPC169402
Remote Similarity 0.5928 NPC191088
Remote Similarity 0.5928 NPC3214
Remote Similarity 0.5926 NPC171787
Remote Similarity 0.5924 NPC478040
Remote Similarity 0.5917 NPC294375
Remote Similarity 0.5914 NPC259678
Remote Similarity 0.5913 NPC230403
Remote Similarity 0.5911 NPC122436
Remote Similarity 0.5909 NPC118228
Remote Similarity 0.5907 NPC45190
Remote Similarity 0.5907 NPC300156
Remote Similarity 0.5907 NPC27904
Remote Similarity 0.5905 NPC141454
Remote Similarity 0.5905 NPC74153
Remote Similarity 0.5905 NPC470022
Remote Similarity 0.5904 NPC241392
Remote Similarity 0.5902 NPC316202
Remote Similarity 0.5901 NPC264285
Remote Similarity 0.5894 NPC138370
Remote Similarity 0.5892 NPC323798
Remote Similarity 0.589 NPC308137
Remote Similarity 0.589 NPC310211
Remote Similarity 0.5888 NPC165599
Remote Similarity 0.5886 NPC314278
Remote Similarity 0.5885 NPC26850
Remote Similarity 0.5882 NPC295158
Remote Similarity 0.5882 NPC469928
Remote Similarity 0.588 NPC243850
Remote Similarity 0.5877 NPC471762
Remote Similarity 0.5876 NPC242116
Remote Similarity 0.5876 NPC191863
Remote Similarity 0.5876 NPC314431
Remote Similarity 0.5876 NPC133470
Remote Similarity 0.5876 NPC289776
Remote Similarity 0.5874 NPC74360
Remote Similarity 0.5874 NPC44354
Remote Similarity 0.5874 NPC48317
Remote Similarity 0.5873 NPC322283
Remote Similarity 0.5872 NPC85273
Remote Similarity 0.5872 NPC309845
Remote Similarity 0.5871 NPC72980
Remote Similarity 0.587 NPC207686
Remote Similarity 0.587 NPC279189
Remote Similarity 0.587 NPC200553
Remote Similarity 0.587 NPC472241
Remote Similarity 0.5864 NPC114808
Remote Similarity 0.5862 NPC212535
Remote Similarity 0.586 NPC132539
Remote Similarity 0.585 NPC8467
Remote Similarity 0.5845 NPC154339
Remote Similarity 0.5844 NPC329631
Remote Similarity 0.5842 NPC475685
Remote Similarity 0.5841 NPC314633
Remote Similarity 0.5841 NPC51388
Remote Similarity 0.5838 NPC314287
Remote Similarity 0.5837 NPC267343
Remote Similarity 0.5837 NPC116238
Remote Similarity 0.5837 NPC473821
Remote Similarity 0.5833 NPC472287
Remote Similarity 0.5833 NPC472286
Remote Similarity 0.583 NPC184408
Remote Similarity 0.5829 NPC205946
Remote Similarity 0.5829 NPC227582
Remote Similarity 0.5826 NPC119006
Remote Similarity 0.5824 NPC43218
Remote Similarity 0.5822 NPC121069
Remote Similarity 0.5822 NPC198503
Remote Similarity 0.5819 NPC174489
Remote Similarity 0.5819 NPC182222
Remote Similarity 0.5819 NPC122235
Remote Similarity 0.5816 NPC115232
Remote Similarity 0.5816 NPC471130
Remote Similarity 0.5815 NPC179287
Remote Similarity 0.5814 NPC130931
Remote Similarity 0.5812 NPC26872
Remote Similarity 0.5812 NPC101350

Drug Structure

External Identifiers

TTD   DNC002844
DrugBank   DB08439
ChEMBL   CHEMBL1206690
IUPHAR/BPS   2895
PharmaGKB  
KEGG Drug   D02709
PubChem CID   119828
ChEBI   73038
CAS Number  198470-84-7

Drug Properties

Molecular Weight  370.10
ALogP  -0.7815
MLogP  2.78
XLogP  5.213
HDA  4
HBD  1
Rotatable Bonds  8
TPSA  101.14
RO5 Violation  1