Drug Information

Drug ID:  NPD2771
Drug Name:  Etoricoxib
Molecular Formula:  C18H15ClN2O2S
Canonical SMILES:  Clc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1ccc(nc1)C
Standard InCHI:  InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
Standard InCHIKey:  MNJVRJDLRVPLFE-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD2771

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 0.7778 NPC32002
Intermediate Similarity 0.7778 NPC315348
Intermediate Similarity 0.7602 NPC476464
Intermediate Similarity 0.7545 NPC86288
Intermediate Similarity 0.7514 NPC477591
Intermediate Similarity 0.7439 NPC314102
Intermediate Similarity 0.7439 NPC251722
Intermediate Similarity 0.7384 NPC138842
Intermediate Similarity 0.7368 NPC40070
Intermediate Similarity 0.7356 NPC469897
Intermediate Similarity 0.7326 NPC255909
Intermediate Similarity 0.7318 NPC116961
Intermediate Similarity 0.7234 NPC103119
Intermediate Similarity 0.7225 NPC470233
Intermediate Similarity 0.7222 NPC91895
Intermediate Similarity 0.717 NPC46358
Intermediate Similarity 0.7135 NPC285731
Intermediate Similarity 0.7119 NPC474791
Intermediate Similarity 0.7092 NPC469308
Intermediate Similarity 0.7083 NPC169433
Intermediate Similarity 0.707 NPC91958
Intermediate Similarity 0.7052 NPC470111
Intermediate Similarity 0.705 NPC66699
Intermediate Similarity 0.7043 NPC164228
Intermediate Similarity 0.7029 NPC216713
Intermediate Similarity 0.7029 NPC470823
Intermediate Similarity 0.7027 NPC157583
Intermediate Similarity 0.7024 NPC471312
Remote Similarity 0.697 NPC69914
Remote Similarity 0.6954 NPC179787
Remote Similarity 0.6954 NPC201380
Remote Similarity 0.6954 NPC471957
Remote Similarity 0.6946 NPC124636
Remote Similarity 0.6933 NPC476140
Remote Similarity 0.6923 NPC150259
Remote Similarity 0.6915 NPC175916
Remote Similarity 0.6914 NPC476322
Remote Similarity 0.6914 NPC321911
Remote Similarity 0.6912 NPC193370
Remote Similarity 0.6909 NPC476131
Remote Similarity 0.6906 NPC317105
Remote Similarity 0.6902 NPC201634
Remote Similarity 0.6897 NPC63545
Remote Similarity 0.6893 NPC325903
Remote Similarity 0.6872 NPC316910
Remote Similarity 0.6871 NPC166424
Remote Similarity 0.6871 NPC146373
Remote Similarity 0.6871 NPC245244
Remote Similarity 0.6867 NPC282398
Remote Similarity 0.6862 NPC314919
Remote Similarity 0.686 NPC476454
Remote Similarity 0.6857 NPC469811
Remote Similarity 0.6855 NPC143603
Remote Similarity 0.6842 NPC110126
Remote Similarity 0.6842 NPC316811
Remote Similarity 0.6828 NPC297034
Remote Similarity 0.6828 NPC471579
Remote Similarity 0.6826 NPC256893
Remote Similarity 0.6824 NPC84911
Remote Similarity 0.6824 NPC105127
Remote Similarity 0.6821 NPC20144
Remote Similarity 0.6821 NPC477977
Remote Similarity 0.6814 NPC147810
Remote Similarity 0.6813 NPC478182
Remote Similarity 0.6802 NPC469779
Remote Similarity 0.6802 NPC469784
Remote Similarity 0.6802 NPC469780
Remote Similarity 0.6802 NPC469767
Remote Similarity 0.6802 NPC469783
Remote Similarity 0.6802 NPC469761
Remote Similarity 0.6802 NPC469768
Remote Similarity 0.68 NPC288838
Remote Similarity 0.6798 NPC200214
Remote Similarity 0.6796 NPC215584
Remote Similarity 0.6796 NPC44773
Remote Similarity 0.678 NPC148592
Remote Similarity 0.678 NPC53947
Remote Similarity 0.6779 NPC173344
Remote Similarity 0.6778 NPC236711
Remote Similarity 0.6765 NPC96102
Remote Similarity 0.6765 NPC29886
Remote Similarity 0.6765 NPC261195
Remote Similarity 0.6763 NPC469766
Remote Similarity 0.6755 NPC248454
Remote Similarity 0.6755 NPC237188
Remote Similarity 0.675 NPC54102
Remote Similarity 0.675 NPC162689
Remote Similarity 0.6748 NPC290094
Remote Similarity 0.6746 NPC149014
Remote Similarity 0.6744 NPC73767
Remote Similarity 0.674 NPC293487
Remote Similarity 0.6739 NPC56233
Remote Similarity 0.673 NPC148140
Remote Similarity 0.6728 NPC48564
Remote Similarity 0.6728 NPC182570
Remote Similarity 0.6728 NPC265605
Remote Similarity 0.6726 NPC101165
Remote Similarity 0.6724 NPC190296
Remote Similarity 0.6721 NPC478184
Remote Similarity 0.6707 NPC122718
Remote Similarity 0.6687 NPC297486
Remote Similarity 0.6687 NPC240136
Remote Similarity 0.6687 NPC471402
Remote Similarity 0.6687 NPC329825
Remote Similarity 0.6687 NPC81561
Remote Similarity 0.6682 NPC77022
Remote Similarity 0.6667 NPC476219
Remote Similarity 0.6667 NPC225018
Remote Similarity 0.6667 NPC467063
Remote Similarity 0.6651 NPC216221
Remote Similarity 0.6649 NPC478183
Remote Similarity 0.6648 NPC314372
Remote Similarity 0.6648 NPC56765
Remote Similarity 0.6647 NPC104483
Remote Similarity 0.663 NPC51054
Remote Similarity 0.6627 NPC169625
Remote Similarity 0.6627 NPC135488
Remote Similarity 0.6627 NPC202957
Remote Similarity 0.6615 NPC163055
Remote Similarity 0.6614 NPC280852
Remote Similarity 0.6612 NPC122141
Remote Similarity 0.6609 NPC279081
Remote Similarity 0.6599 NPC315617
Remote Similarity 0.6599 NPC316018
Remote Similarity 0.6599 NPC314058
Remote Similarity 0.6599 NPC316359
Remote Similarity 0.6593 NPC129721
Remote Similarity 0.6593 NPC216643
Remote Similarity 0.6592 NPC24678
Remote Similarity 0.6592 NPC105818
Remote Similarity 0.6578 NPC32534
Remote Similarity 0.6576 NPC470203
Remote Similarity 0.6576 NPC478185
Remote Similarity 0.6573 NPC21605
Remote Similarity 0.6564 NPC215519
Remote Similarity 0.6561 NPC27802
Remote Similarity 0.6557 NPC135141
Remote Similarity 0.6557 NPC92796
Remote Similarity 0.6554 NPC159856
Remote Similarity 0.6552 NPC88097
Remote Similarity 0.6548 NPC89490
Remote Similarity 0.6541 NPC97367
Remote Similarity 0.6538 NPC115049
Remote Similarity 0.6529 NPC82295
Remote Similarity 0.6528 NPC83381
Remote Similarity 0.6522 NPC470204
Remote Similarity 0.6519 NPC469763
Remote Similarity 0.6519 NPC469786
Remote Similarity 0.6519 NPC25008
Remote Similarity 0.6519 NPC73952
Remote Similarity 0.6519 NPC469765
Remote Similarity 0.6519 NPC469760
Remote Similarity 0.6519 NPC259644
Remote Similarity 0.6517 NPC143872
Remote Similarity 0.6515 NPC216550
Remote Similarity 0.6514 NPC230002
Remote Similarity 0.6514 NPC115611
Remote Similarity 0.6514 NPC59084
Remote Similarity 0.6512 NPC198988
Remote Similarity 0.6509 NPC475090
Remote Similarity 0.6509 NPC475105
Remote Similarity 0.6509 NPC329896
Remote Similarity 0.6506 NPC27740
Remote Similarity 0.6503 NPC286427
Remote Similarity 0.6488 NPC471313
Remote Similarity 0.6488 NPC471311
Remote Similarity 0.6484 NPC75540
Remote Similarity 0.6484 NPC70922
Remote Similarity 0.6484 NPC80597
Remote Similarity 0.6484 NPC212376
Remote Similarity 0.6484 NPC211572
Remote Similarity 0.6477 NPC63157
Remote Similarity 0.6477 NPC473868
Remote Similarity 0.6474 NPC325252
Remote Similarity 0.6468 NPC272483
Remote Similarity 0.6467 NPC41257
Remote Similarity 0.6467 NPC318065
Remote Similarity 0.6467 NPC206819
Remote Similarity 0.6458 NPC12649
Remote Similarity 0.6455 NPC82331
Remote Similarity 0.6452 NPC90723
Remote Similarity 0.644 NPC203754
Remote Similarity 0.644 NPC150048
Remote Similarity 0.644 NPC474958
Remote Similarity 0.6436 NPC63751
Remote Similarity 0.6425 NPC168486
Remote Similarity 0.6425 NPC222592
Remote Similarity 0.642 NPC284635
Remote Similarity 0.642 NPC2949
Remote Similarity 0.6417 NPC274229
Remote Similarity 0.6413 NPC469762
Remote Similarity 0.641 NPC284559
Remote Similarity 0.6398 NPC282231
Remote Similarity 0.6393 NPC476297
Remote Similarity 0.639 NPC106757
Remote Similarity 0.6387 NPC317054
Remote Similarity 0.6383 NPC474561
Remote Similarity 0.6383 NPC49954
Remote Similarity 0.6374 NPC22079
Remote Similarity 0.6369 NPC76540

Drug Structure

External Identifiers

TTD   DAP000738
DrugBank   DB01628
ChEMBL   CHEMBL416146
IUPHAR/BPS   2896
PharmaGKB   PA164776853
KEGG Drug   D03710
PubChem CID   123619
ChEBI   6339
CAS Number  202409-33-4

Drug Properties

Molecular Weight  358.05
ALogP  0.8609
MLogP  2.78
XLogP  4.056
HDA  4
HBD  0
Rotatable Bonds  6
TPSA  68.3
RO5 Violation  0