Drug Information

Drug ID:  NPD1164
Drug Name:  Diflunisal
Molecular Formula:  C13H8F2O3
Canonical SMILES:  Fc1ccc(c(c1)F)c1ccc(c(c1)C(=O)O)O
Standard InCHI:  InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
Standard InCHIKey:  HUPFGZXOMWLGNK-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD1164

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 0.8952 NPC236189
High Similarity 0.8943 NPC283514
High Similarity 0.8862 NPC198336
High Similarity 0.8739 NPC211421
High Similarity 0.8689 NPC184527
High Similarity 0.8682 NPC31539
High Similarity 0.8672 NPC95537
High Similarity 0.864 NPC244351
Intermediate Similarity 0.848 NPC216216
Intermediate Similarity 0.8475 NPC100551
Intermediate Similarity 0.8468 NPC233165
Intermediate Similarity 0.8468 NPC184579
Intermediate Similarity 0.8455 NPC125252
Intermediate Similarity 0.8413 NPC295034
Intermediate Similarity 0.8413 NPC156139
Intermediate Similarity 0.84 NPC233282
Intermediate Similarity 0.8372 NPC160499
Intermediate Similarity 0.8372 NPC62952
Intermediate Similarity 0.837 NPC62272
Intermediate Similarity 0.8346 NPC32032
Intermediate Similarity 0.8346 NPC133909
Intermediate Similarity 0.8333 NPC115188
Intermediate Similarity 0.8333 NPC26433
Intermediate Similarity 0.8333 NPC297186
Intermediate Similarity 0.8333 NPC301987
Intermediate Similarity 0.8333 NPC244994
Intermediate Similarity 0.8333 NPC35856
Intermediate Similarity 0.8333 NPC292665
Intermediate Similarity 0.8333 NPC179092
Intermediate Similarity 0.8333 NPC272454
Intermediate Similarity 0.8333 NPC178395
Intermediate Similarity 0.8333 NPC159760
Intermediate Similarity 0.8333 NPC222876
Intermediate Similarity 0.8321 NPC474998
Intermediate Similarity 0.8309 NPC4214
Intermediate Similarity 0.8308 NPC266689
Intermediate Similarity 0.8308 NPC162612
Intermediate Similarity 0.8308 NPC30501
Intermediate Similarity 0.8308 NPC72158
Intermediate Similarity 0.8308 NPC105157
Intermediate Similarity 0.8308 NPC100067
Intermediate Similarity 0.8308 NPC190043
Intermediate Similarity 0.8308 NPC169250
Intermediate Similarity 0.8308 NPC23126
Intermediate Similarity 0.8308 NPC98254
Intermediate Similarity 0.8308 NPC103356
Intermediate Similarity 0.8296 NPC118919
Intermediate Similarity 0.8268 NPC19174
Intermediate Similarity 0.8268 NPC224273
Intermediate Similarity 0.8268 NPC196976
Intermediate Similarity 0.8268 NPC242895
Intermediate Similarity 0.8268 NPC73532
Intermediate Similarity 0.8268 NPC115159
Intermediate Similarity 0.8268 NPC45438
Intermediate Similarity 0.8268 NPC143427
Intermediate Similarity 0.8268 NPC267552
Intermediate Similarity 0.8244 NPC473017
Intermediate Similarity 0.8244 NPC21305
Intermediate Similarity 0.8244 NPC221777
Intermediate Similarity 0.824 NPC273282
Intermediate Similarity 0.824 NPC474890
Intermediate Similarity 0.824 NPC161943
Intermediate Similarity 0.8235 NPC141523
Intermediate Similarity 0.8231 NPC8745
Intermediate Similarity 0.8231 NPC473751
Intermediate Similarity 0.8231 NPC267846
Intermediate Similarity 0.8226 NPC128825
Intermediate Similarity 0.8222 NPC72918
Intermediate Similarity 0.8222 NPC161632
Intermediate Similarity 0.8217 NPC13238
Intermediate Similarity 0.8203 NPC68167
Intermediate Similarity 0.8203 NPC300274
Intermediate Similarity 0.8203 NPC309765
Intermediate Similarity 0.8197 NPC286222
Intermediate Similarity 0.8195 NPC244699
Intermediate Similarity 0.8182 NPC99731
Intermediate Similarity 0.8175 NPC195262
Intermediate Similarity 0.8175 NPC188814
Intermediate Similarity 0.8168 NPC116513
Intermediate Similarity 0.8167 NPC224584
Intermediate Similarity 0.8154 NPC10926
Intermediate Similarity 0.8148 NPC282780
Intermediate Similarity 0.8148 NPC166480
Intermediate Similarity 0.8145 NPC322197
Intermediate Similarity 0.814 NPC375356
Intermediate Similarity 0.813 NPC242136
Intermediate Similarity 0.8125 NPC303737
Intermediate Similarity 0.811 NPC159525
Intermediate Similarity 0.8106 NPC229894
Intermediate Similarity 0.8106 NPC48248
Intermediate Similarity 0.8102 NPC44960
Intermediate Similarity 0.8102 NPC474110
Intermediate Similarity 0.8095 NPC328694
Intermediate Similarity 0.8095 NPC241089
Intermediate Similarity 0.8095 NPC94637
Intermediate Similarity 0.808 NPC312800
Intermediate Similarity 0.808 NPC83718
Intermediate Similarity 0.8077 NPC142956
Intermediate Similarity 0.8077 NPC265910
Intermediate Similarity 0.8077 NPC173978
Intermediate Similarity 0.8077 NPC91475
Intermediate Similarity 0.8074 NPC139074
Intermediate Similarity 0.8074 NPC213485
Intermediate Similarity 0.8074 NPC40524
Intermediate Similarity 0.8062 NPC307174
Intermediate Similarity 0.806 NPC72669
Intermediate Similarity 0.806 NPC474517
Intermediate Similarity 0.806 NPC475042
Intermediate Similarity 0.8058 NPC168471
Intermediate Similarity 0.8051 NPC470202
Intermediate Similarity 0.8047 NPC165197
Intermediate Similarity 0.8045 NPC92624
Intermediate Similarity 0.8045 NPC117899
Intermediate Similarity 0.8045 NPC476119
Intermediate Similarity 0.8031 NPC90522
Intermediate Similarity 0.8031 NPC161617
Intermediate Similarity 0.8031 NPC182240
Intermediate Similarity 0.8031 NPC158222
Intermediate Similarity 0.8031 NPC328459
Intermediate Similarity 0.8029 NPC291454
Intermediate Similarity 0.8029 NPC223836
Intermediate Similarity 0.8017 NPC17525
Intermediate Similarity 0.8015 NPC50924
Intermediate Similarity 0.8015 NPC262671
Intermediate Similarity 0.8015 NPC4164
Intermediate Similarity 0.8015 NPC44437
Intermediate Similarity 0.8015 NPC103540
Intermediate Similarity 0.8015 NPC167055
Intermediate Similarity 0.8015 NPC201728
Intermediate Similarity 0.8015 NPC240744
Intermediate Similarity 0.8015 NPC288089
Intermediate Similarity 0.8014 NPC66593
Intermediate Similarity 0.8 NPC174991
Intermediate Similarity 0.8 NPC161304
Intermediate Similarity 0.8 NPC175738
Intermediate Similarity 0.8 NPC275145
Intermediate Similarity 0.8 NPC290550
Intermediate Similarity 0.7986 NPC112789
Intermediate Similarity 0.7986 NPC19622
Intermediate Similarity 0.7985 NPC17840
Intermediate Similarity 0.7985 NPC259942
Intermediate Similarity 0.7985 NPC31799
Intermediate Similarity 0.7985 NPC247477
Intermediate Similarity 0.7984 NPC223004
Intermediate Similarity 0.7984 NPC215392
Intermediate Similarity 0.7984 NPC25168
Intermediate Similarity 0.7971 NPC53414
Intermediate Similarity 0.7971 NPC261292
Intermediate Similarity 0.7971 NPC53206
Intermediate Similarity 0.7971 NPC301915
Intermediate Similarity 0.797 NPC193203
Intermediate Similarity 0.797 NPC96024
Intermediate Similarity 0.797 NPC282923
Intermediate Similarity 0.7969 NPC206778
Intermediate Similarity 0.7969 NPC72977
Intermediate Similarity 0.7969 NPC285829
Intermediate Similarity 0.7956 NPC283590
Intermediate Similarity 0.7956 NPC61153
Intermediate Similarity 0.7956 NPC283088
Intermediate Similarity 0.7956 NPC70859
Intermediate Similarity 0.7956 NPC130899
Intermediate Similarity 0.7956 NPC470210
Intermediate Similarity 0.7956 NPC290803
Intermediate Similarity 0.7955 NPC96915
Intermediate Similarity 0.7953 NPC249435
Intermediate Similarity 0.7941 NPC37299
Intermediate Similarity 0.7941 NPC48036
Intermediate Similarity 0.7941 NPC52407
Intermediate Similarity 0.7941 NPC53896
Intermediate Similarity 0.7941 NPC180261
Intermediate Similarity 0.7941 NPC287533
Intermediate Similarity 0.7941 NPC267205
Intermediate Similarity 0.7939 NPC164014
Intermediate Similarity 0.7937 NPC477453
Intermediate Similarity 0.7937 NPC108288
Intermediate Similarity 0.7929 NPC470986
Intermediate Similarity 0.7929 NPC275903
Intermediate Similarity 0.7929 NPC183345
Intermediate Similarity 0.7926 NPC93015
Intermediate Similarity 0.7926 NPC41847
Intermediate Similarity 0.7926 NPC85342
Intermediate Similarity 0.7926 NPC18798
Intermediate Similarity 0.7923 NPC91105
Intermediate Similarity 0.7923 NPC67300
Intermediate Similarity 0.7923 NPC297193
Intermediate Similarity 0.792 NPC276111
Intermediate Similarity 0.792 NPC118288
Intermediate Similarity 0.7917 NPC303141
Intermediate Similarity 0.7914 NPC221104
Intermediate Similarity 0.791 NPC102829
Intermediate Similarity 0.791 NPC34414
Intermediate Similarity 0.791 NPC473019
Intermediate Similarity 0.791 NPC146647
Intermediate Similarity 0.791 NPC120488
Intermediate Similarity 0.7907 NPC146642
Intermediate Similarity 0.7907 NPC248363
Intermediate Similarity 0.7903 NPC228988
Intermediate Similarity 0.7899 NPC254847
Intermediate Similarity 0.7899 NPC194764
Intermediate Similarity 0.7899 NPC264112

Drug Structure

External Identifiers

TTD   DAP000152
DrugBank   DB00861
ChEMBL   CHEMBL898
IUPHAR/BPS   7162
PharmaGKB   PA449313
KEGG Drug   D00130
PubChem CID   3059
ChEBI   39669
CAS Number  22494-42-4

Drug Properties

Molecular Weight  250.04
ALogP  0.2593
MLogP  2.34
XLogP  3.935
HDA  2
HBD  2
Rotatable Bonds  6
TPSA  57.53
RO5 Violation  0