Drug Information

Drug ID:  NPD9548
Drug Name:  Tebanicline Tosylate
Molecular Formula:  C9H11ClN2O
Canonical SMILES:  Clc1ccc(cn1)OC[C@H]1CCN1
Standard InCHI:  InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1
Standard InCHIKey:  MKTAGSRKQIGEBH-SSDOTTSWSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9548

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 0.7375 NPC174421
Intermediate Similarity 0.712 NPC161887
Intermediate Similarity 0.7118 NPC220523
Intermediate Similarity 0.7097 NPC20249
Intermediate Similarity 0.7094 NPC197141
Intermediate Similarity 0.7027 NPC219963
Intermediate Similarity 0.7024 NPC318935
Intermediate Similarity 0.7016 NPC84853
Remote Similarity 0.6974 NPC19872
Remote Similarity 0.6961 NPC476518
Remote Similarity 0.6935 NPC266551
Remote Similarity 0.6927 NPC226202
Remote Similarity 0.6923 NPC14651
Remote Similarity 0.6923 NPC121658
Remote Similarity 0.6885 NPC111624
Remote Similarity 0.6837 NPC187558
Remote Similarity 0.679 NPC151489
Remote Similarity 0.6735 NPC267928
Remote Similarity 0.6719 NPC296527
Remote Similarity 0.67 NPC476138
Remote Similarity 0.67 NPC245816
Remote Similarity 0.6684 NPC76748
Remote Similarity 0.6667 NPC288349
Remote Similarity 0.6649 NPC92111
Remote Similarity 0.6648 NPC169586
Remote Similarity 0.6633 NPC315957
Remote Similarity 0.663 NPC63338
Remote Similarity 0.663 NPC322976
Remote Similarity 0.663 NPC324203
Remote Similarity 0.6582 NPC307963
Remote Similarity 0.6579 NPC118776
Remote Similarity 0.657 NPC476287
Remote Similarity 0.6557 NPC263439
Remote Similarity 0.6557 NPC118511
Remote Similarity 0.6541 NPC1527
Remote Similarity 0.6515 NPC13880
Remote Similarity 0.6515 NPC251090
Remote Similarity 0.6514 NPC180504
Remote Similarity 0.6512 NPC104049
Remote Similarity 0.6503 NPC177404
Remote Similarity 0.6495 NPC74382
Remote Similarity 0.6495 NPC206251
Remote Similarity 0.6494 NPC476454
Remote Similarity 0.6491 NPC328029
Remote Similarity 0.6468 NPC176538
Remote Similarity 0.6462 NPC224327
Remote Similarity 0.6457 NPC470403
Remote Similarity 0.6457 NPC470394
Remote Similarity 0.6457 NPC470404
Remote Similarity 0.6456 NPC185782
Remote Similarity 0.6455 NPC224764
Remote Similarity 0.6442 NPC26679
Remote Similarity 0.6429 NPC134079
Remote Similarity 0.6429 NPC138018
Remote Similarity 0.6425 NPC156059
Remote Similarity 0.642 NPC471323
Remote Similarity 0.6417 NPC256828
Remote Similarity 0.6411 NPC162530
Remote Similarity 0.6409 NPC63562
Remote Similarity 0.6408 NPC287208
Remote Similarity 0.6407 NPC306397
Remote Similarity 0.6387 NPC42979
Remote Similarity 0.6387 NPC149402
Remote Similarity 0.6386 NPC121772
Remote Similarity 0.6384 NPC470395
Remote Similarity 0.6378 NPC110741
Remote Similarity 0.6359 NPC25899
Remote Similarity 0.6358 NPC471312
Remote Similarity 0.6355 NPC232727
Remote Similarity 0.6351 NPC240384
Remote Similarity 0.6341 NPC165349
Remote Similarity 0.6341 NPC47059
Remote Similarity 0.6341 NPC264166
Remote Similarity 0.6341 NPC274291
Remote Similarity 0.6341 NPC329708
Remote Similarity 0.6341 NPC118832
Remote Similarity 0.6339 NPC132680
Remote Similarity 0.6339 NPC269919
Remote Similarity 0.6332 NPC289786
Remote Similarity 0.633 NPC473764
Remote Similarity 0.633 NPC314940
Remote Similarity 0.6324 NPC48192
Remote Similarity 0.6324 NPC471177
Remote Similarity 0.6324 NPC124542
Remote Similarity 0.6324 NPC59779
Remote Similarity 0.631 NPC212125
Remote Similarity 0.631 NPC165370
Remote Similarity 0.6296 NPC253810
Remote Similarity 0.6293 NPC475774
Remote Similarity 0.6281 NPC133140
Remote Similarity 0.6281 NPC195268
Remote Similarity 0.6274 NPC8022
Remote Similarity 0.6274 NPC470799
Remote Similarity 0.627 NPC285635
Remote Similarity 0.6264 NPC26872
Remote Similarity 0.6262 NPC285558
Remote Similarity 0.6256 NPC314954
Remote Similarity 0.6256 NPC284678
Remote Similarity 0.6228 NPC27740
Remote Similarity 0.6209 NPC284348
Remote Similarity 0.6207 NPC29702
Remote Similarity 0.6203 NPC211187
Remote Similarity 0.619 NPC166424
Remote Similarity 0.619 NPC56271
Remote Similarity 0.619 NPC146373
Remote Similarity 0.619 NPC319456
Remote Similarity 0.619 NPC245244
Remote Similarity 0.6186 NPC292958
Remote Similarity 0.6181 NPC471593
Remote Similarity 0.6176 NPC287437
Remote Similarity 0.6175 NPC107287
Remote Similarity 0.6173 NPC284559
Remote Similarity 0.6172 NPC476465
Remote Similarity 0.6171 NPC102593
Remote Similarity 0.6171 NPC469554
Remote Similarity 0.6171 NPC101543
Remote Similarity 0.6171 NPC196718
Remote Similarity 0.617 NPC471178
Remote Similarity 0.6162 NPC26850
Remote Similarity 0.6161 NPC208284
Remote Similarity 0.6154 NPC470474
Remote Similarity 0.615 NPC153452
Remote Similarity 0.6141 NPC477815
Remote Similarity 0.614 NPC316224
Remote Similarity 0.6133 NPC257142
Remote Similarity 0.6131 NPC242928
Remote Similarity 0.6126 NPC252590
Remote Similarity 0.6124 NPC316403
Remote Similarity 0.6122 NPC220765
Remote Similarity 0.6122 NPC176127
Remote Similarity 0.6114 NPC167860
Remote Similarity 0.6114 NPC290689
Remote Similarity 0.6114 NPC123976
Remote Similarity 0.6111 NPC168209
Remote Similarity 0.6108 NPC476464
Remote Similarity 0.6108 NPC77061
Remote Similarity 0.6104 NPC83987
Remote Similarity 0.6103 NPC222592
Remote Similarity 0.6103 NPC168486
Remote Similarity 0.6091 NPC55038
Remote Similarity 0.6091 NPC204717
Remote Similarity 0.6082 NPC184964
Remote Similarity 0.6082 NPC89490
Remote Similarity 0.6077 NPC477113
Remote Similarity 0.6075 NPC116573
Remote Similarity 0.6068 NPC477019
Remote Similarity 0.6068 NPC234197
Remote Similarity 0.6065 NPC309919
Remote Similarity 0.6065 NPC314270
Remote Similarity 0.6061 NPC42591
Remote Similarity 0.6061 NPC314002
Remote Similarity 0.6054 NPC75135
Remote Similarity 0.6049 NPC192315
Remote Similarity 0.6047 NPC475105
Remote Similarity 0.6047 NPC329896
Remote Similarity 0.6047 NPC475090
Remote Similarity 0.6044 NPC24802
Remote Similarity 0.6042 NPC258773
Remote Similarity 0.604 NPC469961
Remote Similarity 0.6032 NPC473057
Remote Similarity 0.603 NPC171171
Remote Similarity 0.6029 NPC473053
Remote Similarity 0.6028 NPC266931
Remote Similarity 0.6027 NPC175150
Remote Similarity 0.6027 NPC243633
Remote Similarity 0.6027 NPC216612
Remote Similarity 0.6019 NPC476578
Remote Similarity 0.6019 NPC476582
Remote Similarity 0.6019 NPC18487
Remote Similarity 0.6019 NPC4071
Remote Similarity 0.6019 NPC476167
Remote Similarity 0.6019 NPC103361
Remote Similarity 0.6011 NPC315348
Remote Similarity 0.6011 NPC32002
Remote Similarity 0.601 NPC84478
Remote Similarity 0.6 NPC323345
Remote Similarity 0.6 NPC96890
Remote Similarity 0.6 NPC470549
Remote Similarity 0.6 NPC283152
Remote Similarity 0.6 NPC46580
Remote Similarity 0.6 NPC470164
Remote Similarity 0.599 NPC474798
Remote Similarity 0.599 NPC329793
Remote Similarity 0.5982 NPC90019
Remote Similarity 0.5981 NPC94157
Remote Similarity 0.5981 NPC316981
Remote Similarity 0.598 NPC135950
Remote Similarity 0.5977 NPC324611
Remote Similarity 0.5977 NPC256893
Remote Similarity 0.5976 NPC84268
Remote Similarity 0.5975 NPC231655
Remote Similarity 0.5972 NPC170114
Remote Similarity 0.5972 NPC477110
Remote Similarity 0.5969 NPC472168
Remote Similarity 0.5967 NPC473874
Remote Similarity 0.5963 NPC213530
Remote Similarity 0.5963 NPC193267
Remote Similarity 0.5961 NPC324149
Remote Similarity 0.5956 NPC112741
Remote Similarity 0.5952 NPC476581

Drug Structure

External Identifiers

TTD   DNC000133
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3075702
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  198.06
ALogP  -0.356
MLogP  2.01
XLogP  1.236
HDA  2
HBD  1
Rotatable Bonds  4
TPSA  34.15
RO5 Violation  0