Drug Information

Drug ID:  NPD2197
Drug Name:  Pyrovalerone
Molecular Formula:  C16H23NO
Canonical SMILES:  CCCC(C(=O)c1ccc(cc1)C)N1CCCC1
Standard InCHI:  InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3
Standard InCHIKey:  SWUVZKWCOBGPTH-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2197

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 0.8476 NPC167336
Intermediate Similarity 0.8218 NPC246757
Intermediate Similarity 0.8218 NPC291070
Intermediate Similarity 0.7807 NPC113099
Intermediate Similarity 0.7732 NPC145053
Intermediate Similarity 0.7624 NPC69057
Intermediate Similarity 0.757 NPC322598
Intermediate Similarity 0.7563 NPC27833
Intermediate Similarity 0.7551 NPC231986
Intermediate Similarity 0.75 NPC55529
Intermediate Similarity 0.7477 NPC473418
Intermediate Similarity 0.7449 NPC190567
Intermediate Similarity 0.7423 NPC2785
Intermediate Similarity 0.7423 NPC285470
Intermediate Similarity 0.7423 NPC36342
Intermediate Similarity 0.7353 NPC160339
Intermediate Similarity 0.7353 NPC307
Intermediate Similarity 0.7347 NPC300205
Intermediate Similarity 0.732 NPC245966
Intermediate Similarity 0.729 NPC256452
Intermediate Similarity 0.7273 NPC164086
Intermediate Similarity 0.7273 NPC17408
Intermediate Similarity 0.7273 NPC285716
Intermediate Similarity 0.7264 NPC155232
Intermediate Similarity 0.7264 NPC153885
Intermediate Similarity 0.7258 NPC79698
Intermediate Similarity 0.7228 NPC197581
Intermediate Similarity 0.72 NPC12936
Intermediate Similarity 0.72 NPC273033
Intermediate Similarity 0.7196 NPC238219
Intermediate Similarity 0.719 NPC226143
Intermediate Similarity 0.719 NPC291962
Intermediate Similarity 0.719 NPC177684
Intermediate Similarity 0.7188 NPC473962
Intermediate Similarity 0.7177 NPC285394
Intermediate Similarity 0.717 NPC133461
Intermediate Similarity 0.717 NPC284475
Intermediate Similarity 0.7168 NPC476198
Intermediate Similarity 0.7154 NPC26285
Intermediate Similarity 0.7131 NPC112373
Intermediate Similarity 0.7131 NPC258531
Intermediate Similarity 0.7131 NPC161956
Intermediate Similarity 0.713 NPC260233
Intermediate Similarity 0.7103 NPC1682
Intermediate Similarity 0.7103 NPC188844
Intermediate Similarity 0.7103 NPC59677
Intermediate Similarity 0.7103 NPC323420
Intermediate Similarity 0.71 NPC71664
Intermediate Similarity 0.7087 NPC252067
Intermediate Similarity 0.7075 NPC58872
Intermediate Similarity 0.7075 NPC173413
Intermediate Similarity 0.7075 NPC277277
Intermediate Similarity 0.7071 NPC103488
Intermediate Similarity 0.7064 NPC219573
Intermediate Similarity 0.7064 NPC185208
Intermediate Similarity 0.7059 NPC273758
Intermediate Similarity 0.7048 NPC157778
Intermediate Similarity 0.7037 NPC474974
Intermediate Similarity 0.7037 NPC71140
Intermediate Similarity 0.7031 NPC179224
Intermediate Similarity 0.703 NPC100039
Intermediate Similarity 0.7 NPC151405
Intermediate Similarity 0.7 NPC139901
Intermediate Similarity 0.7 NPC239185
Remote Similarity 0.6977 NPC126458
Remote Similarity 0.6952 NPC305602
Remote Similarity 0.6952 NPC43945
Remote Similarity 0.6952 NPC17497
Remote Similarity 0.6944 NPC473661
Remote Similarity 0.6937 NPC49994
Remote Similarity 0.6937 NPC75724
Remote Similarity 0.6937 NPC134882
Remote Similarity 0.6935 NPC257490
Remote Similarity 0.6929 NPC119326
Remote Similarity 0.6907 NPC285679
Remote Similarity 0.6887 NPC267262
Remote Similarity 0.6887 NPC153308
Remote Similarity 0.6881 NPC289883
Remote Similarity 0.688 NPC317474
Remote Similarity 0.688 NPC84281
Remote Similarity 0.688 NPC169485
Remote Similarity 0.688 NPC213126
Remote Similarity 0.688 NPC291027
Remote Similarity 0.6875 NPC305717
Remote Similarity 0.687 NPC67043
Remote Similarity 0.6863 NPC73978
Remote Similarity 0.686 NPC473573
Remote Similarity 0.6855 NPC200964
Remote Similarity 0.685 NPC472244
Remote Similarity 0.685 NPC470343
Remote Similarity 0.6847 NPC265220
Remote Similarity 0.6842 NPC202613
Remote Similarity 0.6822 NPC113307
Remote Similarity 0.6814 NPC476993
Remote Similarity 0.6814 NPC109514
Remote Similarity 0.6807 NPC181390
Remote Similarity 0.6804 NPC74458
Remote Similarity 0.6803 NPC315276
Remote Similarity 0.6803 NPC14672
Remote Similarity 0.6803 NPC285926
Remote Similarity 0.68 NPC9796
Remote Similarity 0.6791 NPC281104
Remote Similarity 0.6765 NPC95868
Remote Similarity 0.6759 NPC19256
Remote Similarity 0.6752 NPC172170
Remote Similarity 0.6733 NPC137847
Remote Similarity 0.6733 NPC76455
Remote Similarity 0.6731 NPC215008
Remote Similarity 0.6731 NPC39600
Remote Similarity 0.6731 NPC149263
Remote Similarity 0.6731 NPC324624
Remote Similarity 0.6726 NPC12730
Remote Similarity 0.672 NPC279385
Remote Similarity 0.672 NPC179605
Remote Similarity 0.6698 NPC164526
Remote Similarity 0.6696 NPC472258
Remote Similarity 0.6696 NPC471317
Remote Similarity 0.6696 NPC247976
Remote Similarity 0.6694 NPC57051
Remote Similarity 0.6694 NPC35850
Remote Similarity 0.6694 NPC276949
Remote Similarity 0.6693 NPC254698
Remote Similarity 0.6692 NPC209389
Remote Similarity 0.6692 NPC150863
Remote Similarity 0.6667 NPC45033
Remote Similarity 0.6667 NPC239357
Remote Similarity 0.6667 NPC272260
Remote Similarity 0.6667 NPC472880
Remote Similarity 0.6667 NPC103292
Remote Similarity 0.6667 NPC472879
Remote Similarity 0.6667 NPC418308
Remote Similarity 0.6642 NPC471574
Remote Similarity 0.6641 NPC280807
Remote Similarity 0.6641 NPC314431
Remote Similarity 0.6641 NPC472245
Remote Similarity 0.6639 NPC33742
Remote Similarity 0.6639 NPC158854
Remote Similarity 0.6639 NPC246904
Remote Similarity 0.6634 NPC329318
Remote Similarity 0.6634 NPC290638
Remote Similarity 0.6619 NPC297322
Remote Similarity 0.6614 NPC39818
Remote Similarity 0.6602 NPC157055
Remote Similarity 0.6598 NPC98880
Remote Similarity 0.6589 NPC474847
Remote Similarity 0.6585 NPC188010
Remote Similarity 0.6581 NPC143516
Remote Similarity 0.6574 NPC473345
Remote Similarity 0.6571 NPC474088
Remote Similarity 0.6567 NPC162417
Remote Similarity 0.6567 NPC316104
Remote Similarity 0.6565 NPC473322
Remote Similarity 0.6562 NPC175726
Remote Similarity 0.6562 NPC474082
Remote Similarity 0.656 NPC220698
Remote Similarity 0.6555 NPC473676
Remote Similarity 0.6552 NPC472691
Remote Similarity 0.6552 NPC471829
Remote Similarity 0.6552 NPC474866
Remote Similarity 0.6552 NPC475939
Remote Similarity 0.6549 NPC10781
Remote Similarity 0.6549 NPC122493
Remote Similarity 0.6549 NPC293628
Remote Similarity 0.6549 NPC240042
Remote Similarity 0.6545 NPC470926
Remote Similarity 0.6545 NPC103346
Remote Similarity 0.6538 NPC65310
Remote Similarity 0.6535 NPC78500
Remote Similarity 0.6535 NPC271642
Remote Similarity 0.6531 NPC95289
Remote Similarity 0.6525 NPC474973
Remote Similarity 0.6525 NPC100767
Remote Similarity 0.6525 NPC472699
Remote Similarity 0.6525 NPC474804
Remote Similarity 0.6525 NPC130898
Remote Similarity 0.6525 NPC472700
Remote Similarity 0.6515 NPC69496
Remote Similarity 0.6514 NPC298115
Remote Similarity 0.6512 NPC192533
Remote Similarity 0.6512 NPC222466
Remote Similarity 0.6504 NPC472164
Remote Similarity 0.65 NPC136002
Remote Similarity 0.6496 NPC329282
Remote Similarity 0.6495 NPC311343
Remote Similarity 0.6476 NPC230068
Remote Similarity 0.6471 NPC472683
Remote Similarity 0.6471 NPC472696
Remote Similarity 0.6471 NPC179726
Remote Similarity 0.6471 NPC472701
Remote Similarity 0.6471 NPC472695
Remote Similarity 0.6466 NPC25458
Remote Similarity 0.6462 NPC101719
Remote Similarity 0.6455 NPC67585
Remote Similarity 0.6455 NPC110420
Remote Similarity 0.6455 NPC303967
Remote Similarity 0.6449 NPC123476
Remote Similarity 0.6444 NPC248283
Remote Similarity 0.6442 NPC477703
Remote Similarity 0.6439 NPC116057
Remote Similarity 0.6436 NPC98976

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  245.18
ALogP  -0.8432
MLogP  3
XLogP  4.738
HDA  2
HBD  0
Rotatable Bonds  7
TPSA  20.31
RO5 Violation  0