Drug Information

Drug ID:  NPD2196
Drug Name:  inaperisone
Molecular Formula:  C16H23NO
Canonical SMILES:  CCc1ccc(cc1)C(=O)C(CN1CCCC1)C
Standard InCHI:  InChI=1S/C16H23NO/c1-3-14-6-8-15(9-7-14)16(18)13(2)12-17-10-4-5-11-17/h6-9,13H,3-5,10-12H2,1-2H3
Standard InCHIKey:  VNFAARJCGSAROU-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2196

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 0.8544 NPC167336
Intermediate Similarity 0.7979 NPC145053
Intermediate Similarity 0.7872 NPC190567
Intermediate Similarity 0.7857 NPC69057
Intermediate Similarity 0.7745 NPC246757
Intermediate Similarity 0.7745 NPC291070
Intermediate Similarity 0.7684 NPC285716
Intermediate Similarity 0.7684 NPC17408
Intermediate Similarity 0.766 NPC2785
Intermediate Similarity 0.766 NPC36342
Intermediate Similarity 0.766 NPC285470
Intermediate Similarity 0.7647 NPC153885
Intermediate Similarity 0.7579 NPC300205
Intermediate Similarity 0.7576 NPC160339
Intermediate Similarity 0.7576 NPC307
Intermediate Similarity 0.7573 NPC238219
Intermediate Similarity 0.7553 NPC245966
Intermediate Similarity 0.7549 NPC133461
Intermediate Similarity 0.7545 NPC55529
Intermediate Similarity 0.75 NPC256452
Intermediate Similarity 0.75 NPC260233
Intermediate Similarity 0.75 NPC164086
Intermediate Similarity 0.7476 NPC188844
Intermediate Similarity 0.7476 NPC323420
Intermediate Similarity 0.7476 NPC155232
Intermediate Similarity 0.7476 NPC1682
Intermediate Similarity 0.7475 NPC252067
Intermediate Similarity 0.7474 NPC103488
Intermediate Similarity 0.7449 NPC197581
Intermediate Similarity 0.7429 NPC185208
Intermediate Similarity 0.7429 NPC219573
Intermediate Similarity 0.7423 NPC273033
Intermediate Similarity 0.7423 NPC231986
Intermediate Similarity 0.7423 NPC12936
Intermediate Similarity 0.7379 NPC284475
Intermediate Similarity 0.7358 NPC239185
Intermediate Similarity 0.732 NPC71664
Intermediate Similarity 0.7308 NPC59677
Intermediate Similarity 0.729 NPC134882
Intermediate Similarity 0.729 NPC75724
Intermediate Similarity 0.729 NPC49994
Intermediate Similarity 0.7282 NPC58872
Intermediate Similarity 0.7282 NPC173413
Intermediate Similarity 0.7282 NPC277277
Intermediate Similarity 0.7273 NPC273758
Intermediate Similarity 0.7255 NPC157778
Intermediate Similarity 0.7245 NPC100039
Intermediate Similarity 0.7241 NPC113099
Intermediate Similarity 0.7238 NPC474974
Intermediate Similarity 0.7227 NPC177684
Intermediate Similarity 0.7227 NPC291962
Intermediate Similarity 0.7216 NPC139901
Intermediate Similarity 0.7216 NPC151405
Intermediate Similarity 0.7213 NPC285394
Intermediate Similarity 0.7196 NPC265220
Intermediate Similarity 0.7167 NPC161956
Intermediate Similarity 0.7167 NPC112373
Intermediate Similarity 0.7167 NPC258531
Intermediate Similarity 0.7157 NPC43945
Intermediate Similarity 0.7157 NPC305602
Intermediate Similarity 0.7157 NPC17497
Intermediate Similarity 0.7156 NPC109514
Intermediate Similarity 0.7156 NPC476993
Intermediate Similarity 0.7154 NPC79698
Intermediate Similarity 0.7128 NPC285679
Intermediate Similarity 0.7087 NPC153308
Intermediate Similarity 0.7087 NPC473962
Intermediate Similarity 0.7087 NPC267262
Intermediate Similarity 0.7083 NPC226143
Intermediate Similarity 0.7075 NPC71140
Intermediate Similarity 0.7075 NPC289883
Intermediate Similarity 0.7071 NPC73978
Intermediate Similarity 0.7049 NPC26285
Intermediate Similarity 0.7027 NPC247976
Intermediate Similarity 0.7025 NPC27833
Intermediate Similarity 0.7021 NPC74458
Intermediate Similarity 0.7019 NPC113307
Intermediate Similarity 0.701 NPC9796
Remote Similarity 0.6981 NPC473661
Remote Similarity 0.6972 NPC322598
Remote Similarity 0.697 NPC95868
Remote Similarity 0.697 NPC157055
Remote Similarity 0.6967 NPC257490
Remote Similarity 0.6952 NPC19256
Remote Similarity 0.6947 NPC281104
Remote Similarity 0.6939 NPC137847
Remote Similarity 0.6939 NPC76455
Remote Similarity 0.6931 NPC324624
Remote Similarity 0.6931 NPC215008
Remote Similarity 0.6931 NPC149263
Remote Similarity 0.6931 NPC39600
Remote Similarity 0.6915 NPC95289
Remote Similarity 0.6911 NPC291027
Remote Similarity 0.6911 NPC213126
Remote Similarity 0.6911 NPC169485
Remote Similarity 0.6911 NPC84281
Remote Similarity 0.6911 NPC317474
Remote Similarity 0.6905 NPC305717
Remote Similarity 0.6903 NPC473418
Remote Similarity 0.6903 NPC143516
Remote Similarity 0.6893 NPC164526
Remote Similarity 0.6891 NPC473573
Remote Similarity 0.688 NPC470343
Remote Similarity 0.688 NPC472244
Remote Similarity 0.6875 NPC472691
Remote Similarity 0.6875 NPC474866
Remote Similarity 0.6875 NPC202613
Remote Similarity 0.6875 NPC126458
Remote Similarity 0.6875 NPC471829
Remote Similarity 0.6875 NPC475939
Remote Similarity 0.6869 NPC272260
Remote Similarity 0.6857 NPC298115
Remote Similarity 0.6857 NPC418308
Remote Similarity 0.6852 NPC472880
Remote Similarity 0.6847 NPC472879
Remote Similarity 0.6842 NPC472700
Remote Similarity 0.6842 NPC472699
Remote Similarity 0.6842 NPC474973
Remote Similarity 0.6842 NPC474804
Remote Similarity 0.6842 NPC45033
Remote Similarity 0.6842 NPC130898
Remote Similarity 0.6842 NPC100767
Remote Similarity 0.6838 NPC181390
Remote Similarity 0.6837 NPC329318
Remote Similarity 0.6832 NPC230068
Remote Similarity 0.6814 NPC329282
Remote Similarity 0.681 NPC158854
Remote Similarity 0.6809 NPC98880
Remote Similarity 0.68 NPC477703
Remote Similarity 0.6792 NPC67585
Remote Similarity 0.6792 NPC110420
Remote Similarity 0.6792 NPC303967
Remote Similarity 0.6783 NPC472701
Remote Similarity 0.6783 NPC472695
Remote Similarity 0.6783 NPC472696
Remote Similarity 0.6783 NPC472683
Remote Similarity 0.6783 NPC172170
Remote Similarity 0.6762 NPC473345
Remote Similarity 0.6748 NPC279385
Remote Similarity 0.6748 NPC179605
Remote Similarity 0.6735 NPC78500
Remote Similarity 0.6729 NPC103346
Remote Similarity 0.6727 NPC472258
Remote Similarity 0.6727 NPC240042
Remote Similarity 0.6726 NPC471317
Remote Similarity 0.6724 NPC470252
Remote Similarity 0.6724 NPC473676
Remote Similarity 0.6719 NPC150863
Remote Similarity 0.6702 NPC311343
Remote Similarity 0.6696 NPC473325
Remote Similarity 0.6694 NPC103292
Remote Similarity 0.6693 NPC119326
Remote Similarity 0.6667 NPC472164
Remote Similarity 0.6667 NPC179726
Remote Similarity 0.6667 NPC280807
Remote Similarity 0.6667 NPC314431
Remote Similarity 0.6667 NPC246904
Remote Similarity 0.6667 NPC472245
Remote Similarity 0.6667 NPC179224
Remote Similarity 0.6667 NPC298023
Remote Similarity 0.6642 NPC297322
Remote Similarity 0.664 NPC39818
Remote Similarity 0.6637 NPC25458
Remote Similarity 0.6636 NPC84288
Remote Similarity 0.6635 NPC123476
Remote Similarity 0.6613 NPC200964
Remote Similarity 0.6612 NPC188010
Remote Similarity 0.661 NPC265513
Remote Similarity 0.6609 NPC476198
Remote Similarity 0.6602 NPC474088
Remote Similarity 0.6583 NPC57051
Remote Similarity 0.6579 NPC329556
Remote Similarity 0.6566 NPC271642
Remote Similarity 0.6555 NPC280789
Remote Similarity 0.6555 NPC292834
Remote Similarity 0.6552 NPC37914
Remote Similarity 0.6552 NPC471447
Remote Similarity 0.6552 NPC185763
Remote Similarity 0.6552 NPC83409
Remote Similarity 0.6542 NPC325709
Remote Similarity 0.6538 NPC69496
Remote Similarity 0.6531 NPC208075
Remote Similarity 0.6518 NPC145052
Remote Similarity 0.65 NPC470253
Remote Similarity 0.65 NPC93287
Remote Similarity 0.6491 NPC304873
Remote Similarity 0.6484 NPC474847
Remote Similarity 0.6481 NPC86670
Remote Similarity 0.6481 NPC70940
Remote Similarity 0.6481 NPC274455
Remote Similarity 0.6471 NPC474057
Remote Similarity 0.6466 NPC474910
Remote Similarity 0.6466 NPC316104
Remote Similarity 0.6466 NPC172483
Remote Similarity 0.6466 NPC162417
Remote Similarity 0.6465 NPC276699
Remote Similarity 0.6465 NPC98976
Remote Similarity 0.6462 NPC213969
Remote Similarity 0.6462 NPC165726
Remote Similarity 0.6462 NPC209389

Drug Structure

External Identifiers

TTD   DIB011090
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  245.18
ALogP  -0.1901
MLogP  3
XLogP  4.305
HDA  2
HBD  0
Rotatable Bonds  7
TPSA  20.31
RO5 Violation  0