Drug Information

Drug ID:  NPD594
Drug Name:  Mexiletine
Molecular Formula:  C11H17NO
Canonical SMILES:  CC(COc1c(C)cccc1C)N
Standard InCHI:  InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
Standard InCHIKey:  VLPIATFUUWWMKC-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD594

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 0.875 NPC26524
Intermediate Similarity 0.8378 NPC186469
Intermediate Similarity 0.8304 NPC97811
Intermediate Similarity 0.8279 NPC141739
Intermediate Similarity 0.8279 NPC136112
Intermediate Similarity 0.8087 NPC21890
Intermediate Similarity 0.8036 NPC42383
Intermediate Similarity 0.7984 NPC320242
Intermediate Similarity 0.7982 NPC95755
Intermediate Similarity 0.7818 NPC313918
Intermediate Similarity 0.7807 NPC326801
Intermediate Similarity 0.7805 NPC211992
Intermediate Similarity 0.7748 NPC471576
Intermediate Similarity 0.768 NPC328267
Intermediate Similarity 0.7647 NPC90903
Intermediate Similarity 0.7632 NPC38079
Intermediate Similarity 0.7632 NPC108875
Intermediate Similarity 0.7615 NPC97870
Intermediate Similarity 0.7615 NPC247018
Intermediate Similarity 0.7615 NPC307123
Intermediate Similarity 0.7611 NPC51633
Intermediate Similarity 0.7594 NPC318591
Intermediate Similarity 0.7594 NPC231163
Intermediate Similarity 0.7586 NPC194034
Intermediate Similarity 0.7583 NPC161696
Intermediate Similarity 0.7565 NPC470393
Intermediate Similarity 0.7565 NPC473855
Intermediate Similarity 0.7544 NPC12870
Intermediate Similarity 0.7544 NPC192596
Intermediate Similarity 0.7544 NPC24327
Intermediate Similarity 0.754 NPC255253
Intermediate Similarity 0.7523 NPC321956
Intermediate Similarity 0.75 NPC177844
Intermediate Similarity 0.75 NPC259134
Intermediate Similarity 0.75 NPC8002
Intermediate Similarity 0.75 NPC470161
Intermediate Similarity 0.75 NPC99886
Intermediate Similarity 0.7456 NPC84325
Intermediate Similarity 0.7431 NPC71853
Intermediate Similarity 0.7414 NPC475269
Intermediate Similarity 0.7398 NPC120075
Intermediate Similarity 0.7395 NPC473809
Intermediate Similarity 0.7387 NPC471581
Intermediate Similarity 0.7377 NPC473718
Intermediate Similarity 0.735 NPC176971
Intermediate Similarity 0.7328 NPC283546
Intermediate Similarity 0.7311 NPC149545
Intermediate Similarity 0.7311 NPC24777
Intermediate Similarity 0.7288 NPC157473
Intermediate Similarity 0.7288 NPC258171
Intermediate Similarity 0.7288 NPC151530
Intermediate Similarity 0.7281 NPC100870
Intermediate Similarity 0.728 NPC256369
Intermediate Similarity 0.728 NPC32152
Intermediate Similarity 0.7273 NPC199462
Intermediate Similarity 0.7273 NPC280760
Intermediate Similarity 0.7265 NPC8302
Intermediate Similarity 0.7265 NPC128730
Intermediate Similarity 0.7258 NPC183154
Intermediate Similarity 0.7258 NPC142042
Intermediate Similarity 0.7258 NPC263754
Intermediate Similarity 0.7252 NPC283079
Intermediate Similarity 0.725 NPC106141
Intermediate Similarity 0.7227 NPC291837
Intermediate Similarity 0.7227 NPC146530
Intermediate Similarity 0.7227 NPC309982
Intermediate Similarity 0.7222 NPC263835
Intermediate Similarity 0.7222 NPC474131
Intermediate Similarity 0.7222 NPC232295
Intermediate Similarity 0.7217 NPC107101
Intermediate Similarity 0.7217 NPC316797
Intermediate Similarity 0.7213 NPC35344
Intermediate Similarity 0.7213 NPC141003
Intermediate Similarity 0.7209 NPC272463
Intermediate Similarity 0.7203 NPC30416
Intermediate Similarity 0.72 NPC5932
Intermediate Similarity 0.72 NPC283616
Intermediate Similarity 0.719 NPC166837
Intermediate Similarity 0.719 NPC470723
Intermediate Similarity 0.7188 NPC298486
Intermediate Similarity 0.7188 NPC150026
Intermediate Similarity 0.7177 NPC69539
Intermediate Similarity 0.7174 NPC204546
Intermediate Similarity 0.7165 NPC318357
Intermediate Similarity 0.7165 NPC212559
Intermediate Similarity 0.7155 NPC300166
Intermediate Similarity 0.7155 NPC307425
Intermediate Similarity 0.7143 NPC172253
Intermediate Similarity 0.7143 NPC98748
Intermediate Similarity 0.7143 NPC59561
Intermediate Similarity 0.7143 NPC233320
Intermediate Similarity 0.7131 NPC98372
Intermediate Similarity 0.7131 NPC474920
Intermediate Similarity 0.712 NPC238176
Intermediate Similarity 0.712 NPC187993
Intermediate Similarity 0.7119 NPC473393
Intermediate Similarity 0.7119 NPC238115
Intermediate Similarity 0.7119 NPC139891
Intermediate Similarity 0.7119 NPC227255
Intermediate Similarity 0.7107 NPC95977
Intermediate Similarity 0.7107 NPC46844
Intermediate Similarity 0.7107 NPC25067
Intermediate Similarity 0.7107 NPC88868
Intermediate Similarity 0.7107 NPC231251
Intermediate Similarity 0.7097 NPC283169
Intermediate Similarity 0.7094 NPC305205
Intermediate Similarity 0.7094 NPC179686
Intermediate Similarity 0.709 NPC470392
Intermediate Similarity 0.709 NPC471953
Intermediate Similarity 0.709 NPC274732
Intermediate Similarity 0.7083 NPC241549
Intermediate Similarity 0.7077 NPC134195
Intermediate Similarity 0.7077 NPC106914
Intermediate Similarity 0.7077 NPC86502
Intermediate Similarity 0.7077 NPC246648
Intermediate Similarity 0.7077 NPC197351
Intermediate Similarity 0.7069 NPC13755
Intermediate Similarity 0.7059 NPC113457
Intermediate Similarity 0.7059 NPC326447
Intermediate Similarity 0.7054 NPC46586
Intermediate Similarity 0.7054 NPC204535
Intermediate Similarity 0.7054 NPC96286
Intermediate Similarity 0.7054 NPC248429
Intermediate Similarity 0.7049 NPC55300
Intermediate Similarity 0.7049 NPC275627
Intermediate Similarity 0.7045 NPC291847
Intermediate Similarity 0.7043 NPC108606
Intermediate Similarity 0.7043 NPC290515
Intermediate Similarity 0.7043 NPC226096
Intermediate Similarity 0.7043 NPC175298
Intermediate Similarity 0.7043 NPC303611
Intermediate Similarity 0.7043 NPC164514
Intermediate Similarity 0.704 NPC312105
Intermediate Similarity 0.704 NPC290470
Intermediate Similarity 0.704 NPC154256
Intermediate Similarity 0.7031 NPC322569
Intermediate Similarity 0.7025 NPC474272
Intermediate Similarity 0.7023 NPC81641
Intermediate Similarity 0.7023 NPC102540
Intermediate Similarity 0.7023 NPC103420
Intermediate Similarity 0.7023 NPC285040
Intermediate Similarity 0.7023 NPC188022
Intermediate Similarity 0.7023 NPC17809
Intermediate Similarity 0.7023 NPC470858
Intermediate Similarity 0.7016 NPC87563
Intermediate Similarity 0.7008 NPC43435
Intermediate Similarity 0.7 NPC11799
Intermediate Similarity 0.7 NPC211218
Intermediate Similarity 0.7 NPC141252
Intermediate Similarity 0.7 NPC474130
Intermediate Similarity 0.7 NPC472518
Intermediate Similarity 0.7 NPC109675
Intermediate Similarity 0.7 NPC273772
Intermediate Similarity 0.7 NPC13020
Intermediate Similarity 0.7 NPC140359
Remote Similarity 0.6992 NPC115379
Remote Similarity 0.6992 NPC165646
Remote Similarity 0.6984 NPC25648
Remote Similarity 0.6983 NPC128723
Remote Similarity 0.6977 NPC475839
Remote Similarity 0.697 NPC276212
Remote Similarity 0.696 NPC303370
Remote Similarity 0.696 NPC301321
Remote Similarity 0.6953 NPC168050
Remote Similarity 0.6953 NPC193193
Remote Similarity 0.6953 NPC31314
Remote Similarity 0.6953 NPC321133
Remote Similarity 0.6949 NPC298224
Remote Similarity 0.6947 NPC147896
Remote Similarity 0.6947 NPC276962
Remote Similarity 0.6947 NPC201667
Remote Similarity 0.6947 NPC73413
Remote Similarity 0.6947 NPC27671
Remote Similarity 0.6947 NPC105513
Remote Similarity 0.6947 NPC190086
Remote Similarity 0.6942 NPC75440
Remote Similarity 0.693 NPC289769
Remote Similarity 0.6929 NPC131118
Remote Similarity 0.6929 NPC152159
Remote Similarity 0.6923 NPC188997
Remote Similarity 0.6923 NPC36016
Remote Similarity 0.6923 NPC100099
Remote Similarity 0.6917 NPC98745
Remote Similarity 0.6917 NPC469386
Remote Similarity 0.6917 NPC473993
Remote Similarity 0.6917 NPC149796
Remote Similarity 0.6911 NPC233238
Remote Similarity 0.6905 NPC33717
Remote Similarity 0.6905 NPC128633
Remote Similarity 0.6905 NPC258992
Remote Similarity 0.6903 NPC204210
Remote Similarity 0.6899 NPC235190
Remote Similarity 0.6899 NPC131868
Remote Similarity 0.6899 NPC180006
Remote Similarity 0.6899 NPC45663
Remote Similarity 0.6899 NPC163200
Remote Similarity 0.6899 NPC473875
Remote Similarity 0.6899 NPC475529
Remote Similarity 0.6891 NPC241224
Remote Similarity 0.6891 NPC109637

Drug Structure

External Identifiers

TTD   DAP000505
DrugBank   DB00379
ChEMBL   CHEMBL558
IUPHAR/BPS   2629
PharmaGKB   PA450488
KEGG Drug  
PubChem CID   4178
ChEBI   6916
CAS Number  31828-71-4

Drug Properties

Molecular Weight  179.13
ALogP  0.3925
MLogP  2.45
XLogP  2.471
HDA  1
HBD  1
Rotatable Bonds  7
TPSA  35.25
RO5 Violation  0