Drug Information

Drug ID:  NPD6198
Drug Name:  abaperidone
Molecular Formula:  C25H25FN2O5
Canonical SMILES:  OCc1coc2c(c1=O)ccc(c2)OCCCN1CCC(CC1)c1noc2c1ccc(c2)F
Standard InCHI:  InChI=1S/C25H25FN2O5/c26-18-2-4-20-23(12-18)33-27-24(20)16-6-9-28(10-7-16)8-1-11-31-19-3-5-21-22(13-19)32-15-17(14-29)25(21)30/h2-5,12-13,15-16,29H,1,6-11,14H2
Standard InCHIKey:  ICAXEUYZCLRXKY-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6198

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 0.7488 NPC198160
Intermediate Similarity 0.7477 NPC469439
Intermediate Similarity 0.7465 NPC15987
Intermediate Similarity 0.7443 NPC217903
Intermediate Similarity 0.7397 NPC116178
Intermediate Similarity 0.7364 NPC321166
Intermediate Similarity 0.7358 NPC234933
Intermediate Similarity 0.7353 NPC327005
Intermediate Similarity 0.7286 NPC206109
Intermediate Similarity 0.7286 NPC114039
Intermediate Similarity 0.7285 NPC30749
Intermediate Similarity 0.724 NPC305542
Intermediate Similarity 0.7156 NPC1820
Intermediate Similarity 0.7143 NPC288759
Intermediate Similarity 0.7137 NPC329830
Intermediate Similarity 0.7091 NPC212123
Intermediate Similarity 0.7083 NPC241263
Intermediate Similarity 0.7078 NPC313112
Intermediate Similarity 0.7078 NPC301292
Intermediate Similarity 0.7077 NPC264400
Remote Similarity 0.699 NPC129578
Remote Similarity 0.6964 NPC218303
Remote Similarity 0.6948 NPC469437
Remote Similarity 0.6947 NPC176113
Remote Similarity 0.6946 NPC119134
Remote Similarity 0.6916 NPC470001
Remote Similarity 0.6916 NPC470002
Remote Similarity 0.691 NPC13249
Remote Similarity 0.6901 NPC107123
Remote Similarity 0.6897 NPC473449
Remote Similarity 0.6891 NPC477589
Remote Similarity 0.6891 NPC477587
Remote Similarity 0.6889 NPC295479
Remote Similarity 0.6889 NPC220241
Remote Similarity 0.6875 NPC9475
Remote Similarity 0.6857 NPC67401
Remote Similarity 0.6857 NPC309692
Remote Similarity 0.6847 NPC65504
Remote Similarity 0.6844 NPC474366
Remote Similarity 0.6834 NPC296030
Remote Similarity 0.6834 NPC39929
Remote Similarity 0.6833 NPC477586
Remote Similarity 0.6833 NPC477585
Remote Similarity 0.6833 NPC477590
Remote Similarity 0.6833 NPC477588
Remote Similarity 0.6824 NPC97746
Remote Similarity 0.682 NPC264938
Remote Similarity 0.6815 NPC472589
Remote Similarity 0.681 NPC298320
Remote Similarity 0.6804 NPC261234
Remote Similarity 0.6798 NPC148391
Remote Similarity 0.6782 NPC473194
Remote Similarity 0.6782 NPC122365
Remote Similarity 0.6782 NPC213608
Remote Similarity 0.6782 NPC1477
Remote Similarity 0.6774 NPC478045
Remote Similarity 0.677 NPC14390
Remote Similarity 0.6769 NPC129853
Remote Similarity 0.6769 NPC76445
Remote Similarity 0.6769 NPC284550
Remote Similarity 0.6753 NPC118813
Remote Similarity 0.6751 NPC302181
Remote Similarity 0.675 NPC221868
Remote Similarity 0.675 NPC37208
Remote Similarity 0.6748 NPC134637
Remote Similarity 0.6734 NPC472588
Remote Similarity 0.6734 NPC130581
Remote Similarity 0.6734 NPC110303
Remote Similarity 0.6734 NPC12148
Remote Similarity 0.6734 NPC23728
Remote Similarity 0.6733 NPC5871
Remote Similarity 0.6732 NPC40583
Remote Similarity 0.6727 NPC83019
Remote Similarity 0.6717 NPC473015
Remote Similarity 0.6717 NPC470136
Remote Similarity 0.6717 NPC39045
Remote Similarity 0.6717 NPC230943
Remote Similarity 0.6717 NPC470135
Remote Similarity 0.6717 NPC473013
Remote Similarity 0.6715 NPC473011
Remote Similarity 0.6711 NPC16249
Remote Similarity 0.671 NPC134702
Remote Similarity 0.671 NPC182853
Remote Similarity 0.6701 NPC53192
Remote Similarity 0.6701 NPC290291
Remote Similarity 0.6701 NPC275055
Remote Similarity 0.6701 NPC202981
Remote Similarity 0.67 NPC132592
Remote Similarity 0.67 NPC272194
Remote Similarity 0.67 NPC135325
Remote Similarity 0.67 NPC160821
Remote Similarity 0.67 NPC168085
Remote Similarity 0.67 NPC6511
Remote Similarity 0.6695 NPC76478
Remote Similarity 0.6695 NPC329631
Remote Similarity 0.6693 NPC129897
Remote Similarity 0.6693 NPC88923
Remote Similarity 0.6693 NPC100734
Remote Similarity 0.6693 NPC315634
Remote Similarity 0.6684 NPC6407
Remote Similarity 0.6684 NPC188243
Remote Similarity 0.6684 NPC110228
Remote Similarity 0.6683 NPC214774
Remote Similarity 0.6683 NPC83357
Remote Similarity 0.6683 NPC474161
Remote Similarity 0.6683 NPC142405
Remote Similarity 0.6683 NPC473078
Remote Similarity 0.6683 NPC54577
Remote Similarity 0.6683 NPC300267
Remote Similarity 0.6683 NPC301276
Remote Similarity 0.6683 NPC475052
Remote Similarity 0.6683 NPC470132
Remote Similarity 0.6683 NPC470133
Remote Similarity 0.6683 NPC111786
Remote Similarity 0.6683 NPC470647
Remote Similarity 0.6683 NPC176229
Remote Similarity 0.6683 NPC67805
Remote Similarity 0.6683 NPC20488
Remote Similarity 0.6683 NPC299011
Remote Similarity 0.6683 NPC312973
Remote Similarity 0.6683 NPC109183
Remote Similarity 0.6683 NPC470131
Remote Similarity 0.6683 NPC470134
Remote Similarity 0.6683 NPC476088
Remote Similarity 0.6683 NPC51641
Remote Similarity 0.6683 NPC267375
Remote Similarity 0.6683 NPC246948
Remote Similarity 0.6683 NPC195621
Remote Similarity 0.6683 NPC88964
Remote Similarity 0.6683 NPC210826
Remote Similarity 0.6682 NPC204580
Remote Similarity 0.6681 NPC298436
Remote Similarity 0.6681 NPC114468
Remote Similarity 0.668 NPC15406
Remote Similarity 0.6667 NPC198075
Remote Similarity 0.6667 NPC472460
Remote Similarity 0.6667 NPC149026
Remote Similarity 0.6667 NPC124269
Remote Similarity 0.6667 NPC147686
Remote Similarity 0.6667 NPC99333
Remote Similarity 0.6667 NPC125894
Remote Similarity 0.6667 NPC68104
Remote Similarity 0.6667 NPC150408
Remote Similarity 0.6667 NPC226644
Remote Similarity 0.6667 NPC77794
Remote Similarity 0.6667 NPC278249
Remote Similarity 0.6667 NPC310130
Remote Similarity 0.6667 NPC39329
Remote Similarity 0.6667 NPC91560
Remote Similarity 0.6667 NPC191489
Remote Similarity 0.6667 NPC223812
Remote Similarity 0.6667 NPC175504
Remote Similarity 0.6667 NPC473193
Remote Similarity 0.6667 NPC75049
Remote Similarity 0.6667 NPC280284
Remote Similarity 0.6667 NPC221432
Remote Similarity 0.6667 NPC38219
Remote Similarity 0.6667 NPC81697
Remote Similarity 0.6667 NPC188947
Remote Similarity 0.6667 NPC107177
Remote Similarity 0.6667 NPC85162
Remote Similarity 0.6667 NPC143896
Remote Similarity 0.6667 NPC37226
Remote Similarity 0.6667 NPC329225
Remote Similarity 0.6667 NPC317492
Remote Similarity 0.6667 NPC169591
Remote Similarity 0.6667 NPC164980
Remote Similarity 0.6667 NPC257097
Remote Similarity 0.6653 NPC183537
Remote Similarity 0.6653 NPC302807
Remote Similarity 0.6652 NPC2905
Remote Similarity 0.6652 NPC317572
Remote Similarity 0.6652 NPC469440
Remote Similarity 0.6651 NPC56170
Remote Similarity 0.6651 NPC474591
Remote Similarity 0.6651 NPC474881
Remote Similarity 0.665 NPC237635
Remote Similarity 0.665 NPC14871
Remote Similarity 0.665 NPC283234
Remote Similarity 0.665 NPC97716
Remote Similarity 0.665 NPC110969
Remote Similarity 0.665 NPC201731
Remote Similarity 0.665 NPC79469
Remote Similarity 0.665 NPC103362
Remote Similarity 0.665 NPC3188
Remote Similarity 0.665 NPC282300
Remote Similarity 0.665 NPC473077
Remote Similarity 0.665 NPC24673
Remote Similarity 0.665 NPC104406
Remote Similarity 0.665 NPC296998
Remote Similarity 0.665 NPC285623
Remote Similarity 0.6639 NPC473187
Remote Similarity 0.6638 NPC314633
Remote Similarity 0.6638 NPC264176
Remote Similarity 0.6636 NPC170333
Remote Similarity 0.6636 NPC308895
Remote Similarity 0.6635 NPC473196
Remote Similarity 0.6634 NPC471115
Remote Similarity 0.6634 NPC29777
Remote Similarity 0.6633 NPC329203

Drug Structure

External Identifiers

TTD   DIB007980
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  452.17
ALogP  -2.0544
MLogP  3.33
XLogP  3.998
HDA  3
HBD  1
Rotatable Bonds  9
TPSA  85.03
RO5 Violation  0