Drug Information

Drug ID:  NPD4576
Drug Name:  Piperidolate
Molecular Formula:  C21H25NO2
Canonical SMILES:  CCN1CCCC(C1)OC(=O)C(c1ccccc1)c1ccccc1
Standard InCHI:  InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3
Standard InCHIKey:  KTHVBAZBLKXIHZ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4576

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 0.8829 NPC158854
Intermediate Similarity 0.8347 NPC317474
Intermediate Similarity 0.8347 NPC84281
Intermediate Similarity 0.8347 NPC169485
Intermediate Similarity 0.8347 NPC213126
Intermediate Similarity 0.8347 NPC291027
Intermediate Similarity 0.8175 NPC69496
Intermediate Similarity 0.8125 NPC245836
Intermediate Similarity 0.8125 NPC233910
Intermediate Similarity 0.8 NPC474847
Intermediate Similarity 0.7984 NPC313663
Intermediate Similarity 0.7874 NPC152850
Intermediate Similarity 0.7874 NPC89923
Intermediate Similarity 0.7874 NPC239990
Intermediate Similarity 0.7874 NPC105114
Intermediate Similarity 0.7874 NPC71933
Intermediate Similarity 0.7795 NPC136453
Intermediate Similarity 0.7692 NPC157311
Intermediate Similarity 0.7685 NPC9822
Intermediate Similarity 0.7656 NPC65310
Intermediate Similarity 0.7638 NPC285394
Intermediate Similarity 0.7634 NPC44805
Intermediate Similarity 0.7634 NPC8761
Intermediate Similarity 0.7619 NPC26285
Intermediate Similarity 0.7611 NPC322598
Intermediate Similarity 0.7521 NPC167336
Intermediate Similarity 0.7521 NPC476198
Intermediate Similarity 0.7478 NPC316797
Intermediate Similarity 0.7417 NPC65855
Intermediate Similarity 0.7417 NPC292758
Intermediate Similarity 0.7353 NPC281104
Intermediate Similarity 0.7323 NPC80150
Intermediate Similarity 0.7323 NPC190663
Intermediate Similarity 0.7315 NPC294134
Intermediate Similarity 0.7315 NPC475710
Intermediate Similarity 0.7302 NPC310467
Intermediate Similarity 0.7279 NPC127741
Intermediate Similarity 0.7266 NPC314192
Intermediate Similarity 0.7241 NPC476042
Intermediate Similarity 0.7222 NPC169328
Intermediate Similarity 0.7209 NPC160493
Intermediate Similarity 0.7207 NPC231591
Intermediate Similarity 0.7194 NPC161069
Intermediate Similarity 0.7176 NPC4974
Intermediate Similarity 0.7153 NPC478140
Intermediate Similarity 0.713 NPC288903
Intermediate Similarity 0.713 NPC270507
Intermediate Similarity 0.7111 NPC246913
Intermediate Similarity 0.7097 NPC128368
Intermediate Similarity 0.7083 NPC473418
Intermediate Similarity 0.708 NPC273907
Intermediate Similarity 0.708 NPC76785
Intermediate Similarity 0.708 NPC79465
Intermediate Similarity 0.708 NPC118099
Intermediate Similarity 0.708 NPC9687
Intermediate Similarity 0.708 NPC476102
Intermediate Similarity 0.708 NPC474855
Intermediate Similarity 0.708 NPC293377
Intermediate Similarity 0.708 NPC474787
Intermediate Similarity 0.708 NPC474811
Intermediate Similarity 0.708 NPC475598
Intermediate Similarity 0.708 NPC151706
Intermediate Similarity 0.708 NPC260045
Intermediate Similarity 0.708 NPC475318
Intermediate Similarity 0.708 NPC49577
Intermediate Similarity 0.708 NPC90194
Intermediate Similarity 0.7069 NPC270654
Intermediate Similarity 0.705 NPC163392
Intermediate Similarity 0.705 NPC239762
Intermediate Similarity 0.7045 NPC47667
Intermediate Similarity 0.7037 NPC103387
Intermediate Similarity 0.7037 NPC323103
Intermediate Similarity 0.7027 NPC322387
Intermediate Similarity 0.7015 NPC103605
Intermediate Similarity 0.7015 NPC81092
Remote Similarity 0.6993 NPC138775
Remote Similarity 0.6992 NPC24777
Remote Similarity 0.6991 NPC84288
Remote Similarity 0.6991 NPC70940
Remote Similarity 0.6991 NPC274455
Remote Similarity 0.6991 NPC86670
Remote Similarity 0.6972 NPC209509
Remote Similarity 0.697 NPC307020
Remote Similarity 0.6949 NPC7435
Remote Similarity 0.6949 NPC221825
Remote Similarity 0.6942 NPC67043
Remote Similarity 0.694 NPC210950
Remote Similarity 0.694 NPC199738
Remote Similarity 0.6923 NPC477061
Remote Similarity 0.6923 NPC478016
Remote Similarity 0.6923 NPC478015
Remote Similarity 0.6923 NPC478014
Remote Similarity 0.6923 NPC226041
Remote Similarity 0.6923 NPC45777
Remote Similarity 0.6917 NPC472165
Remote Similarity 0.6917 NPC329556
Remote Similarity 0.6901 NPC475128
Remote Similarity 0.6899 NPC237420
Remote Similarity 0.6894 NPC35996
Remote Similarity 0.6885 NPC142326
Remote Similarity 0.6885 NPC474111
Remote Similarity 0.6885 NPC94751
Remote Similarity 0.6885 NPC329705
Remote Similarity 0.688 NPC269340
Remote Similarity 0.6879 NPC269398
Remote Similarity 0.6879 NPC263493
Remote Similarity 0.6875 NPC329761
Remote Similarity 0.6875 NPC225648
Remote Similarity 0.6852 NPC121800
Remote Similarity 0.685 NPC472164
Remote Similarity 0.6831 NPC57976
Remote Similarity 0.6831 NPC139326
Remote Similarity 0.6828 NPC105717
Remote Similarity 0.6807 NPC12730
Remote Similarity 0.6803 NPC162104
Remote Similarity 0.68 NPC319579
Remote Similarity 0.6797 NPC188010
Remote Similarity 0.6783 NPC141607
Remote Similarity 0.6783 NPC187725
Remote Similarity 0.6783 NPC476978
Remote Similarity 0.678 NPC103048
Remote Similarity 0.6774 NPC469636
Remote Similarity 0.6765 NPC165726
Remote Similarity 0.6765 NPC213969
Remote Similarity 0.6759 NPC145113
Remote Similarity 0.6759 NPC170484
Remote Similarity 0.6759 NPC260194
Remote Similarity 0.6757 NPC122590
Remote Similarity 0.6752 NPC172925
Remote Similarity 0.675 NPC228400
Remote Similarity 0.675 NPC214200
Remote Similarity 0.675 NPC42211
Remote Similarity 0.675 NPC473325
Remote Similarity 0.6746 NPC79496
Remote Similarity 0.6739 NPC246079
Remote Similarity 0.6738 NPC316906
Remote Similarity 0.6736 NPC5620
Remote Similarity 0.6732 NPC471052
Remote Similarity 0.6732 NPC471053
Remote Similarity 0.6732 NPC471051
Remote Similarity 0.6723 NPC271475
Remote Similarity 0.6721 NPC19136
Remote Similarity 0.6719 NPC33742
Remote Similarity 0.6712 NPC473541
Remote Similarity 0.6696 NPC213156
Remote Similarity 0.6696 NPC240108
Remote Similarity 0.6695 NPC12695
Remote Similarity 0.6694 NPC470007
Remote Similarity 0.6693 NPC469547
Remote Similarity 0.6692 NPC470545
Remote Similarity 0.6692 NPC45794
Remote Similarity 0.669 NPC262077
Remote Similarity 0.6667 NPC473243
Remote Similarity 0.6667 NPC68865
Remote Similarity 0.6667 NPC329064
Remote Similarity 0.6667 NPC210089
Remote Similarity 0.6667 NPC471186
Remote Similarity 0.6667 NPC269457
Remote Similarity 0.6667 NPC243059
Remote Similarity 0.6667 NPC94602
Remote Similarity 0.6667 NPC44830
Remote Similarity 0.6667 NPC280827
Remote Similarity 0.6667 NPC285773
Remote Similarity 0.6667 NPC471265
Remote Similarity 0.6667 NPC474157
Remote Similarity 0.6667 NPC146351
Remote Similarity 0.6667 NPC118343
Remote Similarity 0.6667 NPC73644
Remote Similarity 0.6667 NPC471264
Remote Similarity 0.6646 NPC137627
Remote Similarity 0.6646 NPC306804
Remote Similarity 0.6644 NPC473341
Remote Similarity 0.6644 NPC135121
Remote Similarity 0.6644 NPC286551
Remote Similarity 0.6642 NPC296712
Remote Similarity 0.6642 NPC469666
Remote Similarity 0.6642 NPC40488
Remote Similarity 0.6641 NPC470546
Remote Similarity 0.6641 NPC307651
Remote Similarity 0.6641 NPC35850
Remote Similarity 0.6641 NPC276949
Remote Similarity 0.664 NPC265407
Remote Similarity 0.664 NPC83628
Remote Similarity 0.664 NPC281604
Remote Similarity 0.6639 NPC293628
Remote Similarity 0.6639 NPC289201
Remote Similarity 0.6639 NPC324569
Remote Similarity 0.6639 NPC301943
Remote Similarity 0.6639 NPC122493
Remote Similarity 0.6639 NPC10781
Remote Similarity 0.6639 NPC160382
Remote Similarity 0.6639 NPC474365
Remote Similarity 0.6639 NPC477767
Remote Similarity 0.6638 NPC317645
Remote Similarity 0.6624 NPC474858
Remote Similarity 0.6621 NPC473922
Remote Similarity 0.662 NPC178662
Remote Similarity 0.662 NPC92784
Remote Similarity 0.662 NPC476133
Remote Similarity 0.662 NPC98424

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  323.19
ALogP  -0.4731
MLogP  3.44
XLogP  7.42
HDA  3
HBD  0
Rotatable Bonds  7
TPSA  29.54
RO5 Violation  1