Drug Information

Drug ID:  NPD9724
Drug Name:  benzimate
Molecular Formula:  C9H9N3O2
Canonical SMILES:  COC(=Nc1nc2c([nH]1)cccc2)O
Standard InCHI:  InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
Standard InCHIKey:  TWFZGCMQGLPBSX-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9724

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 NPC42483
High Similarity 0.9124 NPC216159
High Similarity 0.8645 NPC314557
High Similarity 0.8535 NPC315715
Intermediate Similarity 0.8378 NPC114209
Intermediate Similarity 0.7949 NPC300238
Intermediate Similarity 0.7421 NPC120070
Intermediate Similarity 0.7389 NPC282531
Intermediate Similarity 0.7211 NPC75999
Remote Similarity 0.6981 NPC204141
Remote Similarity 0.6972 NPC143156
Remote Similarity 0.6959 NPC317054
Remote Similarity 0.6939 NPC41174
Remote Similarity 0.6932 NPC476341
Remote Similarity 0.6859 NPC125746
Remote Similarity 0.6835 NPC115611
Remote Similarity 0.6826 NPC470204
Remote Similarity 0.6791 NPC317642
Remote Similarity 0.6786 NPC470203
Remote Similarity 0.6731 NPC198988
Remote Similarity 0.673 NPC284635
Remote Similarity 0.6708 NPC242556
Remote Similarity 0.6688 NPC325252
Remote Similarity 0.6688 NPC22079
Remote Similarity 0.6686 NPC253687
Remote Similarity 0.6667 NPC49217
Remote Similarity 0.6646 NPC190296
Remote Similarity 0.6645 NPC250361
Remote Similarity 0.6627 NPC122141
Remote Similarity 0.6623 NPC473587
Remote Similarity 0.6587 NPC471458
Remote Similarity 0.6587 NPC476219
Remote Similarity 0.6587 NPC476297
Remote Similarity 0.6585 NPC201380
Remote Similarity 0.6585 NPC179787
Remote Similarity 0.6584 NPC197068
Remote Similarity 0.6582 NPC218268
Remote Similarity 0.6581 NPC475428
Remote Similarity 0.6571 NPC24060
Remote Similarity 0.6564 NPC470440
Remote Similarity 0.6564 NPC314372
Remote Similarity 0.6558 NPC473762
Remote Similarity 0.6545 NPC321911
Remote Similarity 0.6545 NPC37548
Remote Similarity 0.6545 NPC124005
Remote Similarity 0.6538 NPC179365
Remote Similarity 0.6538 NPC475450
Remote Similarity 0.6524 NPC63545
Remote Similarity 0.6524 NPC143872
Remote Similarity 0.6509 NPC299594
Remote Similarity 0.6508 NPC469308
Remote Similarity 0.6497 NPC240088
Remote Similarity 0.6497 NPC473380
Remote Similarity 0.6488 NPC470507
Remote Similarity 0.6485 NPC471957
Remote Similarity 0.6485 NPC469811
Remote Similarity 0.648 NPC282247
Remote Similarity 0.648 NPC47596
Remote Similarity 0.6477 NPC71238
Remote Similarity 0.6467 NPC469975
Remote Similarity 0.6463 NPC159856
Remote Similarity 0.6461 NPC265710
Remote Similarity 0.646 NPC88097
Remote Similarity 0.6453 NPC247987
Remote Similarity 0.6444 NPC471609
Remote Similarity 0.6438 NPC84911
Remote Similarity 0.6433 NPC473320
Remote Similarity 0.6425 NPC16659
Remote Similarity 0.6412 NPC236711
Remote Similarity 0.6407 NPC105818
Remote Similarity 0.6407 NPC24678
Remote Similarity 0.6398 NPC8590
Remote Similarity 0.6395 NPC225018
Remote Similarity 0.6395 NPC224632
Remote Similarity 0.6392 NPC116555
Remote Similarity 0.6392 NPC473930
Remote Similarity 0.6391 NPC38736
Remote Similarity 0.6379 NPC470509
Remote Similarity 0.6378 NPC54981
Remote Similarity 0.6375 NPC96102
Remote Similarity 0.6375 NPC29886
Remote Similarity 0.6375 NPC261195
Remote Similarity 0.6358 NPC311276
Remote Similarity 0.6358 NPC73767
Remote Similarity 0.6358 NPC110126
Remote Similarity 0.6358 NPC271734
Remote Similarity 0.6353 NPC184476
Remote Similarity 0.6353 NPC285469
Remote Similarity 0.6347 NPC187951
Remote Similarity 0.6345 NPC471603
Remote Similarity 0.6343 NPC278874
Remote Similarity 0.6341 NPC187145
Remote Similarity 0.6335 NPC105127
Remote Similarity 0.6331 NPC325903
Remote Similarity 0.6331 NPC469763
Remote Similarity 0.6331 NPC469765
Remote Similarity 0.6331 NPC73952
Remote Similarity 0.6331 NPC25008
Remote Similarity 0.6331 NPC259644
Remote Similarity 0.6331 NPC469786
Remote Similarity 0.6331 NPC469760
Remote Similarity 0.6331 NPC232798
Remote Similarity 0.6329 NPC82295
Remote Similarity 0.6325 NPC129042
Remote Similarity 0.6319 NPC469767
Remote Similarity 0.6319 NPC469761
Remote Similarity 0.6319 NPC2949
Remote Similarity 0.6319 NPC469779
Remote Similarity 0.6319 NPC469784
Remote Similarity 0.6319 NPC469780
Remote Similarity 0.6319 NPC59084
Remote Similarity 0.6319 NPC469768
Remote Similarity 0.6319 NPC469783
Remote Similarity 0.6316 NPC469762
Remote Similarity 0.6298 NPC307191
Remote Similarity 0.6294 NPC212376
Remote Similarity 0.6294 NPC211572
Remote Similarity 0.6294 NPC70922
Remote Similarity 0.6294 NPC80597
Remote Similarity 0.6294 NPC75540
Remote Similarity 0.628 NPC473868
Remote Similarity 0.628 NPC63157
Remote Similarity 0.628 NPC88121
Remote Similarity 0.628 NPC469766
Remote Similarity 0.6272 NPC216713
Remote Similarity 0.6271 NPC105758
Remote Similarity 0.6271 NPC476686
Remote Similarity 0.6271 NPC476688
Remote Similarity 0.6264 NPC8104
Remote Similarity 0.6259 NPC213774
Remote Similarity 0.6259 NPC314141
Remote Similarity 0.6257 NPC469785
Remote Similarity 0.625 NPC288445
Remote Similarity 0.6243 NPC88110
Remote Similarity 0.622 NPC279081
Remote Similarity 0.6218 NPC243319
Remote Similarity 0.6209 NPC314394
Remote Similarity 0.6207 NPC282231
Remote Similarity 0.6207 NPC16667
Remote Similarity 0.6196 NPC104049
Remote Similarity 0.618 NPC470498
Remote Similarity 0.6171 NPC476118
Remote Similarity 0.6171 NPC40779
Remote Similarity 0.6167 NPC151635
Remote Similarity 0.6163 NPC141353
Remote Similarity 0.6159 NPC312092
Remote Similarity 0.6158 NPC317430
Remote Similarity 0.6149 NPC279918
Remote Similarity 0.6145 NPC208060
Remote Similarity 0.6145 NPC472123
Remote Similarity 0.6141 NPC108011
Remote Similarity 0.614 NPC200214
Remote Similarity 0.6139 NPC267811
Remote Similarity 0.6133 NPC84268
Remote Similarity 0.6131 NPC478186
Remote Similarity 0.6127 NPC474430
Remote Similarity 0.6124 NPC164664
Remote Similarity 0.6124 NPC69843
Remote Similarity 0.6121 NPC230002
Remote Similarity 0.612 NPC477891
Remote Similarity 0.6115 NPC151779
Remote Similarity 0.6108 NPC163421
Remote Similarity 0.6108 NPC188387
Remote Similarity 0.6105 NPC207726
Remote Similarity 0.6102 NPC54988
Remote Similarity 0.6102 NPC49954
Remote Similarity 0.6102 NPC160105
Remote Similarity 0.6102 NPC474561
Remote Similarity 0.6099 NPC219336
Remote Similarity 0.6095 NPC477134
Remote Similarity 0.6095 NPC470111
Remote Similarity 0.6095 NPC21605
Remote Similarity 0.6093 NPC148140
Remote Similarity 0.6092 NPC92796
Remote Similarity 0.6092 NPC230869
Remote Similarity 0.6092 NPC135141
Remote Similarity 0.6087 NPC139291
Remote Similarity 0.6087 NPC48938
Remote Similarity 0.6087 NPC472108
Remote Similarity 0.608 NPC206148
Remote Similarity 0.608 NPC162268
Remote Similarity 0.608 NPC21174
Remote Similarity 0.608 NPC271797
Remote Similarity 0.608 NPC317105
Remote Similarity 0.6077 NPC156003
Remote Similarity 0.6075 NPC62749
Remote Similarity 0.6074 NPC195704
Remote Similarity 0.6074 NPC14448
Remote Similarity 0.6074 NPC98156
Remote Similarity 0.6074 NPC167200
Remote Similarity 0.6074 NPC200397
Remote Similarity 0.6074 NPC292434
Remote Similarity 0.6074 NPC138596
Remote Similarity 0.6074 NPC64661
Remote Similarity 0.6066 NPC469896
Remote Similarity 0.6064 NPC469501
Remote Similarity 0.6064 NPC469470
Remote Similarity 0.6061 NPC104483
Remote Similarity 0.6059 NPC2272
Remote Similarity 0.6057 NPC131718

Drug Structure

External Identifiers

TTD   DIB014759
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  191.07
ALogP  0.1511
MLogP  1.9
XLogP  2.618
HDA  5
HBD  2
Rotatable Bonds  4
TPSA  70.5
RO5 Violation  0