Drug Information

Drug ID:  NPD650
Drug Name:  Menadione
Molecular Formula:  C11H8O2
Canonical SMILES:  O=C1C=C(C)C(=O)c2c1cccc2
Standard InCHI:  InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
Standard InCHIKey:  MJVAVZPDRWSRRC-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD650

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 1.0 NPC43945
High Similarity 0.9878 NPC157778
High Similarity 0.9643 NPC173413
High Similarity 0.9529 NPC284475
High Similarity 0.9506 NPC215008
High Similarity 0.9419 NPC155232
High Similarity 0.9419 NPC188844
High Similarity 0.9419 NPC1682
High Similarity 0.931 NPC238219
High Similarity 0.9302 NPC133461
High Similarity 0.9195 NPC59677
High Similarity 0.9195 NPC153885
High Similarity 0.9186 NPC19256
High Similarity 0.9167 NPC160339
High Similarity 0.9167 NPC307
High Similarity 0.9091 NPC289883
High Similarity 0.9012 NPC300205
High Similarity 0.8989 NPC260233
High Similarity 0.8966 NPC277277
High Similarity 0.8953 NPC267262
High Similarity 0.8902 NPC164086
High Similarity 0.8901 NPC75724
High Similarity 0.8901 NPC49994
High Similarity 0.8901 NPC134882
High Similarity 0.8889 NPC36342
High Similarity 0.8889 NPC285470
High Similarity 0.8889 NPC2785
High Similarity 0.8851 NPC418308
High Similarity 0.8795 NPC145053
High Similarity 0.8791 NPC265220
High Similarity 0.8791 NPC239185
High Similarity 0.8765 NPC245966
High Similarity 0.871 NPC109514
High Similarity 0.871 NPC476993
High Similarity 0.8675 NPC71664
High Similarity 0.8675 NPC190567
High Similarity 0.8621 NPC69057
High Similarity 0.8617 NPC244427
High Similarity 0.8617 NPC222390
High Similarity 0.8588 NPC39600
High Similarity 0.8588 NPC273758
High Similarity 0.8571 NPC472880
High Similarity 0.8571 NPC12936
High Similarity 0.8571 NPC273033
High Similarity 0.8556 NPC323420
High Similarity 0.8526 NPC274443
High Similarity 0.8523 NPC153308
Intermediate Similarity 0.8478 NPC219573
Intermediate Similarity 0.8478 NPC185208
Intermediate Similarity 0.8438 NPC329282
Intermediate Similarity 0.8427 NPC113307
Intermediate Similarity 0.8353 NPC73978
Intermediate Similarity 0.8351 NPC172483
Intermediate Similarity 0.8351 NPC474910
Intermediate Similarity 0.8333 NPC247976
Intermediate Similarity 0.8316 NPC112552
Intermediate Similarity 0.8295 NPC164526
Intermediate Similarity 0.8272 NPC285679
Intermediate Similarity 0.8242 NPC103346
Intermediate Similarity 0.8235 NPC17408
Intermediate Similarity 0.8235 NPC285716
Intermediate Similarity 0.8222 NPC325709
Intermediate Similarity 0.8191 NPC156021
Intermediate Similarity 0.8182 NPC252067
Intermediate Similarity 0.8161 NPC197581
Intermediate Similarity 0.8148 NPC74458
Intermediate Similarity 0.814 NPC100039
Intermediate Similarity 0.8125 NPC472879
Intermediate Similarity 0.8118 NPC139901
Intermediate Similarity 0.8118 NPC151405
Intermediate Similarity 0.81 NPC470252
Intermediate Similarity 0.81 NPC192577
Intermediate Similarity 0.8081 NPC100767
Intermediate Similarity 0.8023 NPC95868
Intermediate Similarity 0.8 NPC103488
Intermediate Similarity 0.7959 NPC471829
Intermediate Similarity 0.7959 NPC475939
Intermediate Similarity 0.7959 NPC474866
Intermediate Similarity 0.7959 NPC472691
Intermediate Similarity 0.7955 NPC324624
Intermediate Similarity 0.7941 NPC137315
Intermediate Similarity 0.7941 NPC291799
Intermediate Similarity 0.7935 NPC110420
Intermediate Similarity 0.7935 NPC67585
Intermediate Similarity 0.7935 NPC303967
Intermediate Similarity 0.7901 NPC98880
Intermediate Similarity 0.7864 NPC292834
Intermediate Similarity 0.7826 NPC298115
Intermediate Similarity 0.7822 NPC470391
Intermediate Similarity 0.7822 NPC203732
Intermediate Similarity 0.7812 NPC240042
Intermediate Similarity 0.7805 NPC95289
Intermediate Similarity 0.78 NPC134120
Intermediate Similarity 0.7791 NPC76455
Intermediate Similarity 0.7791 NPC137847
Intermediate Similarity 0.7788 NPC470253
Intermediate Similarity 0.7778 NPC311343
Intermediate Similarity 0.7767 NPC474057
Intermediate Similarity 0.7765 NPC78500
Intermediate Similarity 0.7753 NPC149263
Intermediate Similarity 0.7742 NPC58872
Intermediate Similarity 0.7723 NPC472699
Intermediate Similarity 0.7723 NPC472700
Intermediate Similarity 0.7717 NPC473345
Intermediate Similarity 0.7714 NPC241851
Intermediate Similarity 0.7714 NPC326664
Intermediate Similarity 0.7701 NPC272260
Intermediate Similarity 0.7674 NPC9796
Intermediate Similarity 0.7674 NPC329318
Intermediate Similarity 0.7674 NPC179726
Intermediate Similarity 0.766 NPC476484
Intermediate Similarity 0.7647 NPC472696
Intermediate Similarity 0.7647 NPC472683
Intermediate Similarity 0.7647 NPC472701
Intermediate Similarity 0.7647 NPC472695
Intermediate Similarity 0.7642 NPC217111
Intermediate Similarity 0.7642 NPC470764
Intermediate Similarity 0.7619 NPC143768
Intermediate Similarity 0.7614 NPC477703
Intermediate Similarity 0.76 NPC329556
Intermediate Similarity 0.7596 NPC265513
Intermediate Similarity 0.7582 NPC123476
Intermediate Similarity 0.7551 NPC229242
Intermediate Similarity 0.7547 NPC67377
Intermediate Similarity 0.7529 NPC208075
Intermediate Similarity 0.7527 NPC477693
Intermediate Similarity 0.7527 NPC477704
Intermediate Similarity 0.7526 NPC12695
Intermediate Similarity 0.7524 NPC186128
Intermediate Similarity 0.7524 NPC280789
Intermediate Similarity 0.7524 NPC218855
Intermediate Similarity 0.7524 NPC212415
Intermediate Similarity 0.75 NPC320891
Intermediate Similarity 0.75 NPC469843
Intermediate Similarity 0.75 NPC246757
Intermediate Similarity 0.75 NPC291070
Intermediate Similarity 0.7474 NPC110704
Intermediate Similarity 0.7471 NPC298023
Intermediate Similarity 0.7453 NPC471481
Intermediate Similarity 0.7453 NPC93287
Intermediate Similarity 0.7453 NPC13784
Intermediate Similarity 0.7451 NPC209632
Intermediate Similarity 0.7429 NPC210089
Intermediate Similarity 0.7419 NPC194326
Intermediate Similarity 0.7416 NPC157055
Intermediate Similarity 0.7412 NPC271437
Intermediate Similarity 0.7407 NPC62138
Intermediate Similarity 0.7383 NPC196075
Intermediate Similarity 0.7383 NPC196673
Intermediate Similarity 0.7383 NPC471721
Intermediate Similarity 0.7383 NPC130591
Intermediate Similarity 0.7383 NPC234637
Intermediate Similarity 0.7383 NPC477411
Intermediate Similarity 0.7379 NPC185763
Intermediate Similarity 0.7379 NPC37914
Intermediate Similarity 0.7379 NPC83409
Intermediate Similarity 0.7374 NPC145052
Intermediate Similarity 0.7364 NPC318173
Intermediate Similarity 0.7353 NPC31786
Intermediate Similarity 0.7353 NPC114594
Intermediate Similarity 0.7327 NPC25458
Intermediate Similarity 0.732 NPC34243
Intermediate Similarity 0.7315 NPC228936
Intermediate Similarity 0.7315 NPC474095
Intermediate Similarity 0.7315 NPC215419
Intermediate Similarity 0.7308 NPC112903
Intermediate Similarity 0.7308 NPC211439
Intermediate Similarity 0.7297 NPC204784
Intermediate Similarity 0.7294 NPC326200
Intermediate Similarity 0.7292 NPC475059
Intermediate Similarity 0.7292 NPC475023
Intermediate Similarity 0.7292 NPC125226
Intermediate Similarity 0.7273 NPC222968
Intermediate Similarity 0.7273 NPC103048
Intermediate Similarity 0.7273 NPC80605
Intermediate Similarity 0.7273 NPC323440
Intermediate Similarity 0.7255 NPC255676
Intermediate Similarity 0.7253 NPC230068
Intermediate Similarity 0.7248 NPC135730
Intermediate Similarity 0.7248 NPC226093
Intermediate Similarity 0.7248 NPC260886
Intermediate Similarity 0.7238 NPC99846
Intermediate Similarity 0.7238 NPC269023
Intermediate Similarity 0.7238 NPC318327
Intermediate Similarity 0.7232 NPC105709
Intermediate Similarity 0.7232 NPC285829
Intermediate Similarity 0.7232 NPC206778
Intermediate Similarity 0.7228 NPC282895
Intermediate Similarity 0.7216 NPC475057
Intermediate Similarity 0.7216 NPC77273
Intermediate Similarity 0.7212 NPC30594
Intermediate Similarity 0.7212 NPC37622
Intermediate Similarity 0.7212 NPC119271
Intermediate Similarity 0.7204 NPC95965
Intermediate Similarity 0.72 NPC317280
Intermediate Similarity 0.72 NPC329387
Intermediate Similarity 0.7196 NPC66208
Intermediate Similarity 0.7188 NPC26224
Intermediate Similarity 0.7182 NPC158157
Intermediate Similarity 0.7174 NPC288903

Drug Structure

External Identifiers

TTD   DAP000544; DNCL002539; DNC001501
DrugBank   DB00170
ChEMBL   CHEMBL590
IUPHAR/BPS  
PharmaGKB   PA450358
KEGG Drug   D02335
PubChem CID   4055
ChEBI   28869
CAS Number  58-27-5

Drug Properties

Molecular Weight  172.05
ALogP  0.2799
MLogP  2.45
XLogP  2.141
HDA  2
HBD  0
Rotatable Bonds  1
TPSA  34.14
RO5 Violation  0