Drug Information

Drug ID:  NPD789
Drug Name:  Eltoprazine
Molecular Formula:  C12H16N2O2
Canonical SMILES:  N1CCN(CC1)c1cccc2c1OCCO2
Standard InCHI:  InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2
Standard InCHIKey:  WVLHGCRWEHCIOT-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD789

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 0.7372 NPC476475
Intermediate Similarity 0.7119 NPC118776
Intermediate Similarity 0.7063 NPC226914
Intermediate Similarity 0.7024 NPC315257
Intermediate Similarity 0.7019 NPC476462
Remote Similarity 0.6975 NPC168750
Remote Similarity 0.6974 NPC315632
Remote Similarity 0.6933 NPC260601
Remote Similarity 0.6914 NPC258773
Remote Similarity 0.6911 NPC473422
Remote Similarity 0.6897 NPC1527
Remote Similarity 0.6893 NPC473432
Remote Similarity 0.6885 NPC110741
Remote Similarity 0.6782 NPC24954
Remote Similarity 0.678 NPC73280
Remote Similarity 0.6778 NPC70092
Remote Similarity 0.673 NPC208022
Remote Similarity 0.6728 NPC253429
Remote Similarity 0.6722 NPC287152
Remote Similarity 0.6709 NPC473987
Remote Similarity 0.6648 NPC475393
Remote Similarity 0.6633 NPC162530
Remote Similarity 0.6632 NPC161804
Remote Similarity 0.6614 NPC230313
Remote Similarity 0.6613 NPC477186
Remote Similarity 0.6611 NPC290069
Remote Similarity 0.6599 NPC95977
Remote Similarity 0.6598 NPC473460
Remote Similarity 0.6584 NPC160692
Remote Similarity 0.6575 NPC285941
Remote Similarity 0.6575 NPC220560
Remote Similarity 0.6571 NPC85651
Remote Similarity 0.6553 NPC231924
Remote Similarity 0.6548 NPC308392
Remote Similarity 0.6545 NPC272706
Remote Similarity 0.6531 NPC471736
Remote Similarity 0.652 NPC476069
Remote Similarity 0.6515 NPC475133
Remote Similarity 0.6514 NPC285635
Remote Similarity 0.6494 NPC80129
Remote Similarity 0.6494 NPC187022
Remote Similarity 0.6491 NPC207824
Remote Similarity 0.6491 NPC60538
Remote Similarity 0.6481 NPC297584
Remote Similarity 0.6453 NPC195636
Remote Similarity 0.6452 NPC473007
Remote Similarity 0.6452 NPC20249
Remote Similarity 0.645 NPC471532
Remote Similarity 0.645 NPC130926
Remote Similarity 0.6446 NPC314682
Remote Similarity 0.6432 NPC477160
Remote Similarity 0.6425 NPC100863
Remote Similarity 0.6416 NPC277669
Remote Similarity 0.6416 NPC76213
Remote Similarity 0.641 NPC111492
Remote Similarity 0.6407 NPC474915
Remote Similarity 0.6407 NPC188163
Remote Similarity 0.6407 NPC328750
Remote Similarity 0.6407 NPC213206
Remote Similarity 0.6402 NPC209195
Remote Similarity 0.6402 NPC13826
Remote Similarity 0.6398 NPC160193
Remote Similarity 0.6396 NPC475147
Remote Similarity 0.6391 NPC294249
Remote Similarity 0.6386 NPC471080
Remote Similarity 0.6386 NPC469592
Remote Similarity 0.6378 NPC197335
Remote Similarity 0.6378 NPC190461
Remote Similarity 0.6375 NPC172403
Remote Similarity 0.6374 NPC16107
Remote Similarity 0.6374 NPC51957
Remote Similarity 0.6374 NPC210437
Remote Similarity 0.6374 NPC476144
Remote Similarity 0.6374 NPC106295
Remote Similarity 0.6373 NPC314948
Remote Similarity 0.6373 NPC478049
Remote Similarity 0.6369 NPC298486
Remote Similarity 0.6364 NPC247639
Remote Similarity 0.6364 NPC25084
Remote Similarity 0.6359 NPC127178
Remote Similarity 0.6358 NPC13397
Remote Similarity 0.6354 NPC471648
Remote Similarity 0.6354 NPC243626
Remote Similarity 0.6353 NPC110337
Remote Similarity 0.6344 NPC243454
Remote Similarity 0.6344 NPC475479
Remote Similarity 0.6344 NPC314659
Remote Similarity 0.6343 NPC477564
Remote Similarity 0.6343 NPC2295
Remote Similarity 0.6341 NPC274441
Remote Similarity 0.6339 NPC108434
Remote Similarity 0.6339 NPC475215
Remote Similarity 0.6337 NPC7467
Remote Similarity 0.6335 NPC473004
Remote Similarity 0.6335 NPC79213
Remote Similarity 0.6331 NPC136860
Remote Similarity 0.6331 NPC476567
Remote Similarity 0.6331 NPC128019
Remote Similarity 0.633 NPC33902
Remote Similarity 0.633 NPC276674
Remote Similarity 0.6327 NPC470586
Remote Similarity 0.6324 NPC287588
Remote Similarity 0.6316 NPC474059
Remote Similarity 0.6316 NPC473008
Remote Similarity 0.6313 NPC299582
Remote Similarity 0.631 NPC179704
Remote Similarity 0.631 NPC239584
Remote Similarity 0.6308 NPC212163
Remote Similarity 0.6302 NPC226202
Remote Similarity 0.6302 NPC78284
Remote Similarity 0.6294 NPC313918
Remote Similarity 0.6289 NPC472191
Remote Similarity 0.6287 NPC82541
Remote Similarity 0.6283 NPC22476
Remote Similarity 0.6277 NPC249405
Remote Similarity 0.6271 NPC301163
Remote Similarity 0.6271 NPC203784
Remote Similarity 0.6271 NPC126519
Remote Similarity 0.6271 NPC170503
Remote Similarity 0.6271 NPC160931
Remote Similarity 0.6271 NPC37205
Remote Similarity 0.6264 NPC274026
Remote Similarity 0.6264 NPC471604
Remote Similarity 0.6262 NPC469594
Remote Similarity 0.6257 NPC473769
Remote Similarity 0.6257 NPC185838
Remote Similarity 0.625 NPC264782
Remote Similarity 0.625 NPC320242
Remote Similarity 0.625 NPC112766
Remote Similarity 0.625 NPC141739
Remote Similarity 0.625 NPC136112
Remote Similarity 0.6244 NPC471531
Remote Similarity 0.6244 NPC295676
Remote Similarity 0.6243 NPC4138
Remote Similarity 0.6243 NPC284183
Remote Similarity 0.6243 NPC262725
Remote Similarity 0.6243 NPC121275
Remote Similarity 0.6243 NPC87391
Remote Similarity 0.6238 NPC269449
Remote Similarity 0.6238 NPC19175
Remote Similarity 0.623 NPC473569
Remote Similarity 0.6225 NPC268223
Remote Similarity 0.6222 NPC70172
Remote Similarity 0.6218 NPC302001
Remote Similarity 0.6216 NPC127082
Remote Similarity 0.6215 NPC70549
Remote Similarity 0.6215 NPC93593
Remote Similarity 0.6214 NPC473513
Remote Similarity 0.6203 NPC161887
Remote Similarity 0.6201 NPC92191
Remote Similarity 0.6201 NPC79911
Remote Similarity 0.6201 NPC59028
Remote Similarity 0.6199 NPC473874
Remote Similarity 0.6193 NPC315957
Remote Similarity 0.6193 NPC133011
Remote Similarity 0.6193 NPC206372
Remote Similarity 0.6193 NPC82285
Remote Similarity 0.6193 NPC203424
Remote Similarity 0.6193 NPC148898
Remote Similarity 0.619 NPC256838
Remote Similarity 0.6188 NPC469589
Remote Similarity 0.6188 NPC471561
Remote Similarity 0.6185 NPC476151
Remote Similarity 0.6185 NPC179825
Remote Similarity 0.6185 NPC191376
Remote Similarity 0.6185 NPC321505
Remote Similarity 0.6184 NPC173080
Remote Similarity 0.6178 NPC320088
Remote Similarity 0.6176 NPC119722
Remote Similarity 0.6176 NPC159815
Remote Similarity 0.6172 NPC46259
Remote Similarity 0.617 NPC267408
Remote Similarity 0.617 NPC98197
Remote Similarity 0.6168 NPC416184
Remote Similarity 0.6158 NPC219664
Remote Similarity 0.6154 NPC247972
Remote Similarity 0.615 NPC156728
Remote Similarity 0.615 NPC244606
Remote Similarity 0.6149 NPC24233
Remote Similarity 0.6149 NPC246587
Remote Similarity 0.6149 NPC476571
Remote Similarity 0.6149 NPC475959
Remote Similarity 0.6149 NPC147390
Remote Similarity 0.6149 NPC135538
Remote Similarity 0.6149 NPC428
Remote Similarity 0.6146 NPC312531
Remote Similarity 0.6145 NPC120798
Remote Similarity 0.6143 NPC250960
Remote Similarity 0.6143 NPC71539
Remote Similarity 0.6139 NPC475910
Remote Similarity 0.6136 NPC476579
Remote Similarity 0.6132 NPC266994
Remote Similarity 0.6131 NPC66815
Remote Similarity 0.6126 NPC21425
Remote Similarity 0.6125 NPC217277
Remote Similarity 0.6124 NPC469428
Remote Similarity 0.6124 NPC172765
Remote Similarity 0.6124 NPC138487
Remote Similarity 0.6124 NPC469817
Remote Similarity 0.6124 NPC193949

Drug Structure

External Identifiers

TTD   DIB006653
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  220.12
ALogP  -0.6458
MLogP  2.34
XLogP  0.701
HDA  2
HBD  1
Rotatable Bonds  1
TPSA  33.73
RO5 Violation  0