Drug Information

Drug ID:  NPD850
Drug Name:  Neostigmine
Molecular Formula:  C12H19N2O2
Canonical SMILES:  O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C
Standard InCHI:  InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
Standard InCHIKey:  ALWKGYPQUAPLQC-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD850

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 0.7967 NPC226914
Intermediate Similarity 0.7364 NPC264782
Intermediate Similarity 0.7266 NPC9336
Intermediate Similarity 0.7192 NPC476462
Intermediate Similarity 0.7103 NPC476475
Intermediate Similarity 0.7095 NPC260601
Intermediate Similarity 0.705 NPC250476
Intermediate Similarity 0.7025 NPC299582
Remote Similarity 0.6929 NPC256838
Remote Similarity 0.6918 NPC70172
Remote Similarity 0.6853 NPC231382
Remote Similarity 0.6792 NPC230942
Remote Similarity 0.6792 NPC315498
Remote Similarity 0.673 NPC285635
Remote Similarity 0.6707 NPC73280
Remote Similarity 0.6707 NPC70092
Remote Similarity 0.6689 NPC308197
Remote Similarity 0.6689 NPC168750
Remote Similarity 0.6667 NPC301163
Remote Similarity 0.6647 NPC287152
Remote Similarity 0.6647 NPC22476
Remote Similarity 0.6646 NPC315257
Remote Similarity 0.6641 NPC76327
Remote Similarity 0.6609 NPC473004
Remote Similarity 0.6605 NPC24954
Remote Similarity 0.6599 NPC297584
Remote Similarity 0.659 NPC473569
Remote Similarity 0.6549 NPC315632
Remote Similarity 0.6545 NPC258773
Remote Similarity 0.6545 NPC85482
Remote Similarity 0.6541 NPC255721
Remote Similarity 0.6531 NPC208022
Remote Similarity 0.6524 NPC1527
Remote Similarity 0.6494 NPC474059
Remote Similarity 0.6488 NPC127082
Remote Similarity 0.6474 NPC242000
Remote Similarity 0.6471 NPC288305
Remote Similarity 0.6456 NPC219383
Remote Similarity 0.6453 NPC473007
Remote Similarity 0.6446 NPC471648
Remote Similarity 0.6429 NPC473432
Remote Similarity 0.6425 NPC100863
Remote Similarity 0.642 NPC93653
Remote Similarity 0.6415 NPC26872
Remote Similarity 0.6406 NPC313918
Remote Similarity 0.6398 NPC469428
Remote Similarity 0.6395 NPC473987
Remote Similarity 0.6384 NPC471825
Remote Similarity 0.638 NPC177404
Remote Similarity 0.6379 NPC21425
Remote Similarity 0.6374 NPC118776
Remote Similarity 0.637 NPC172403
Remote Similarity 0.6364 NPC1820
Remote Similarity 0.6354 NPC67904
Remote Similarity 0.6348 NPC243626
Remote Similarity 0.6348 NPC230313
Remote Similarity 0.6347 NPC471604
Remote Similarity 0.6316 NPC469828
Remote Similarity 0.6308 NPC70201
Remote Similarity 0.6307 NPC473008
Remote Similarity 0.6294 NPC285941
Remote Similarity 0.6284 NPC314098
Remote Similarity 0.628 NPC257763
Remote Similarity 0.6278 NPC472191
Remote Similarity 0.6275 NPC204156
Remote Similarity 0.6271 NPC28510
Remote Similarity 0.6267 NPC266425
Remote Similarity 0.6264 NPC127178
Remote Similarity 0.625 NPC477186
Remote Similarity 0.625 NPC41216
Remote Similarity 0.625 NPC95977
Remote Similarity 0.6242 NPC204867
Remote Similarity 0.6236 NPC204970
Remote Similarity 0.6236 NPC114039
Remote Similarity 0.6236 NPC206109
Remote Similarity 0.6232 NPC322735
Remote Similarity 0.6225 NPC173295
Remote Similarity 0.6221 NPC5167
Remote Similarity 0.6216 NPC87714
Remote Similarity 0.6216 NPC475147
Remote Similarity 0.6215 NPC174629
Remote Similarity 0.6212 NPC311660
Remote Similarity 0.6207 NPC84478
Remote Similarity 0.6196 NPC26850
Remote Similarity 0.619 NPC476518
Remote Similarity 0.619 NPC218323
Remote Similarity 0.6188 NPC161804
Remote Similarity 0.6187 NPC329190
Remote Similarity 0.618 NPC203628
Remote Similarity 0.6174 NPC160193
Remote Similarity 0.617 NPC323948
Remote Similarity 0.617 NPC475133
Remote Similarity 0.6158 NPC110741
Remote Similarity 0.6154 NPC234933
Remote Similarity 0.6154 NPC321133
Remote Similarity 0.6154 NPC121658
Remote Similarity 0.6154 NPC14651
Remote Similarity 0.6148 NPC44836
Remote Similarity 0.6141 NPC470586
Remote Similarity 0.6136 NPC262725
Remote Similarity 0.6129 NPC314682
Remote Similarity 0.6127 NPC287588
Remote Similarity 0.6127 NPC85613
Remote Similarity 0.6125 NPC144691
Remote Similarity 0.6124 NPC45389
Remote Similarity 0.6114 NPC179704
Remote Similarity 0.6114 NPC62069
Remote Similarity 0.6111 NPC254957
Remote Similarity 0.6108 NPC295898
Remote Similarity 0.6107 NPC471306
Remote Similarity 0.6107 NPC471321
Remote Similarity 0.6098 NPC23837
Remote Similarity 0.6092 NPC190461
Remote Similarity 0.6092 NPC197335
Remote Similarity 0.609 NPC328750
Remote Similarity 0.609 NPC188163
Remote Similarity 0.609 NPC213206
Remote Similarity 0.609 NPC474915
Remote Similarity 0.6087 NPC138830
Remote Similarity 0.6087 NPC21890
Remote Similarity 0.6083 NPC124576
Remote Similarity 0.608 NPC249405
Remote Similarity 0.6071 NPC471652
Remote Similarity 0.6067 NPC196026
Remote Similarity 0.6067 NPC200555
Remote Similarity 0.6066 NPC71124
Remote Similarity 0.6059 NPC310894
Remote Similarity 0.6057 NPC314659
Remote Similarity 0.6049 NPC13397
Remote Similarity 0.6047 NPC290069
Remote Similarity 0.6045 NPC276674
Remote Similarity 0.6045 NPC33902
Remote Similarity 0.6044 NPC303214
Remote Similarity 0.6043 NPC268077
Remote Similarity 0.6042 NPC53596
Remote Similarity 0.6042 NPC41801
Remote Similarity 0.6042 NPC471308
Remote Similarity 0.6042 NPC160120
Remote Similarity 0.6042 NPC289330
Remote Similarity 0.6042 NPC17388
Remote Similarity 0.6039 NPC166667
Remote Similarity 0.6038 NPC473769
Remote Similarity 0.6038 NPC130926
Remote Similarity 0.6027 NPC298486
Remote Similarity 0.6026 NPC313466
Remote Similarity 0.6024 NPC320064
Remote Similarity 0.6023 NPC111624
Remote Similarity 0.6022 NPC15987
Remote Similarity 0.6014 NPC329358
Remote Similarity 0.6014 NPC124776
Remote Similarity 0.6013 NPC29650
Remote Similarity 0.6012 NPC36168
Remote Similarity 0.6012 NPC9475
Remote Similarity 0.6012 NPC283152
Remote Similarity 0.6012 NPC220560
Remote Similarity 0.6011 NPC477161
Remote Similarity 0.6 NPC42383
Remote Similarity 0.6 NPC319645
Remote Similarity 0.6 NPC77777
Remote Similarity 0.6 NPC329747
Remote Similarity 0.6 NPC270301
Remote Similarity 0.6 NPC253429
Remote Similarity 0.6 NPC93593
Remote Similarity 0.6 NPC283079
Remote Similarity 0.599 NPC127996
Remote Similarity 0.599 NPC119722
Remote Similarity 0.5989 NPC207971
Remote Similarity 0.5987 NPC470925
Remote Similarity 0.5986 NPC258992
Remote Similarity 0.5986 NPC217277
Remote Similarity 0.5985 NPC307039
Remote Similarity 0.5985 NPC146530
Remote Similarity 0.5985 NPC97811
Remote Similarity 0.5974 NPC138365
Remote Similarity 0.5968 NPC232600
Remote Similarity 0.5967 NPC79213
Remote Similarity 0.5963 NPC16107
Remote Similarity 0.5963 NPC476144
Remote Similarity 0.5963 NPC51957
Remote Similarity 0.5963 NPC210437
Remote Similarity 0.5963 NPC106295
Remote Similarity 0.5962 NPC47986
Remote Similarity 0.5959 NPC473006
Remote Similarity 0.5957 NPC14339
Remote Similarity 0.5956 NPC194967
Remote Similarity 0.5956 NPC13880
Remote Similarity 0.5955 NPC87391
Remote Similarity 0.5954 NPC288943
Remote Similarity 0.5952 NPC206876
Remote Similarity 0.5952 NPC292143
Remote Similarity 0.5952 NPC139506
Remote Similarity 0.5949 NPC126556
Remote Similarity 0.5946 NPC325013
Remote Similarity 0.5946 NPC5374
Remote Similarity 0.5944 NPC312531
Remote Similarity 0.5943 NPC222592
Remote Similarity 0.5943 NPC168486
Remote Similarity 0.5941 NPC33507
Remote Similarity 0.594 NPC326792
Remote Similarity 0.594 NPC107101

Drug Structure

External Identifiers

TTD   DAP000563
DrugBank   DB01400
ChEMBL   CHEMBL278020
IUPHAR/BPS   8993
PharmaGKB   PA450611
KEGG Drug  
PubChem CID   4456
ChEBI   7514
CAS Number  59-99-4

Drug Properties

Molecular Weight  223.14
ALogP  -1.0164
MLogP  2.34
XLogP  1.763
HDA  2
HBD  0
Rotatable Bonds  9
TPSA  29.54
RO5 Violation  0