Drug Information

Drug ID:  NPD3355
Drug Name:  Ketotifen Fumarate
Molecular Formula:  C19H19NOS.C4H4O4
Canonical SMILES:  CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1.OC(=O)/C=C/C(=O)O
Standard InCHI:  InChI=1S/C19H19NOS.C4H4O4/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InCHIKey:  YNQQEYBLVYAWNX-WLHGVMLRSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3355

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 0.7377 NPC167336
Intermediate Similarity 0.7025 NPC120203
Intermediate Similarity 0.7 NPC175376
Remote Similarity 0.6713 NPC130655
Remote Similarity 0.6552 NPC307163
Remote Similarity 0.6508 NPC11466
Remote Similarity 0.6475 NPC473661
Remote Similarity 0.6462 NPC55529
Remote Similarity 0.6423 NPC71140
Remote Similarity 0.6393 NPC284475
Remote Similarity 0.6383 NPC285394
Remote Similarity 0.6364 NPC113307
Remote Similarity 0.6341 NPC155232
Remote Similarity 0.6341 NPC1682
Remote Similarity 0.6341 NPC153885
Remote Similarity 0.6341 NPC59677
Remote Similarity 0.6341 NPC188844
Remote Similarity 0.634 NPC313850
Remote Similarity 0.6333 NPC69057
Remote Similarity 0.6328 NPC24122
Remote Similarity 0.6311 NPC277277
Remote Similarity 0.6308 NPC473418
Remote Similarity 0.629 NPC291070
Remote Similarity 0.629 NPC238219
Remote Similarity 0.629 NPC246757
Remote Similarity 0.6281 NPC157778
Remote Similarity 0.6281 NPC267262
Remote Similarity 0.6279 NPC149571
Remote Similarity 0.6269 NPC181390
Remote Similarity 0.626 NPC133461
Remote Similarity 0.625 NPC148231
Remote Similarity 0.625 NPC160339
Remote Similarity 0.625 NPC307
Remote Similarity 0.6241 NPC158854
Remote Similarity 0.624 NPC256452
Remote Similarity 0.624 NPC260233
Remote Similarity 0.6239 NPC273033
Remote Similarity 0.6239 NPC12936
Remote Similarity 0.623 NPC418308
Remote Similarity 0.622 NPC49994
Remote Similarity 0.6214 NPC302169
Remote Similarity 0.6214 NPC27833
Remote Similarity 0.621 NPC323420
Remote Similarity 0.6198 NPC43945
Remote Similarity 0.6198 NPC17497
Remote Similarity 0.6198 NPC305602
Remote Similarity 0.619 NPC219573
Remote Similarity 0.619 NPC185208
Remote Similarity 0.6179 NPC19256
Remote Similarity 0.6179 NPC173413
Remote Similarity 0.616 NPC289883
Remote Similarity 0.6154 NPC71664
Remote Similarity 0.6154 NPC190567
Remote Similarity 0.6143 NPC226143
Remote Similarity 0.6142 NPC239185
Remote Similarity 0.6134 NPC273758
Remote Similarity 0.6134 NPC215008
Remote Similarity 0.6129 NPC470926
Remote Similarity 0.6127 NPC169485
Remote Similarity 0.6127 NPC84281
Remote Similarity 0.6127 NPC213126
Remote Similarity 0.6127 NPC317474
Remote Similarity 0.6127 NPC26285
Remote Similarity 0.6127 NPC291027
Remote Similarity 0.6121 NPC2785
Remote Similarity 0.6121 NPC36342
Remote Similarity 0.6121 NPC285470
Remote Similarity 0.6111 NPC79698
Remote Similarity 0.6111 NPC472880
Remote Similarity 0.6111 NPC475082
Remote Similarity 0.6102 NPC145053
Remote Similarity 0.6094 NPC134882
Remote Similarity 0.6094 NPC75724
Remote Similarity 0.6081 NPC473962
Remote Similarity 0.6068 NPC139901
Remote Similarity 0.6068 NPC300205
Remote Similarity 0.6068 NPC151405
Remote Similarity 0.6034 NPC9796
Remote Similarity 0.6034 NPC245966
Remote Similarity 0.6032 NPC300455
Remote Similarity 0.6028 NPC177684
Remote Similarity 0.6028 NPC291962
Remote Similarity 0.6027 NPC305717
Remote Similarity 0.6017 NPC95868
Remote Similarity 0.6017 NPC17408
Remote Similarity 0.6017 NPC285716
Remote Similarity 0.6017 NPC164086
Remote Similarity 0.6016 NPC265220
Remote Similarity 0.6015 NPC472700
Remote Similarity 0.6015 NPC45033
Remote Similarity 0.6015 NPC472699
Remote Similarity 0.6014 NPC113099
Remote Similarity 0.6 NPC472879
Remote Similarity 0.6 NPC474088
Remote Similarity 0.6 NPC476993
Remote Similarity 0.6 NPC39600
Remote Similarity 0.6 NPC109514
Remote Similarity 0.6 NPC471895
Remote Similarity 0.6 NPC104070
Remote Similarity 0.5986 NPC258531
Remote Similarity 0.5986 NPC161956
Remote Similarity 0.5986 NPC112373
Remote Similarity 0.5971 NPC473573
Remote Similarity 0.597 NPC472695
Remote Similarity 0.597 NPC472696
Remote Similarity 0.597 NPC472701
Remote Similarity 0.597 NPC472683
Remote Similarity 0.5968 NPC325709
Remote Similarity 0.5966 NPC231986
Remote Similarity 0.5963 NPC85059
Remote Similarity 0.595 NPC470794
Remote Similarity 0.595 NPC133162
Remote Similarity 0.5946 NPC179224
Remote Similarity 0.5944 NPC257490
Remote Similarity 0.5935 NPC53492
Remote Similarity 0.5932 NPC272260
Remote Similarity 0.592 NPC470797
Remote Similarity 0.5912 NPC475013
Remote Similarity 0.5909 NPC247976
Remote Similarity 0.5906 NPC126458
Remote Similarity 0.5887 NPC153308
Remote Similarity 0.5887 NPC476440
Remote Similarity 0.5882 NPC281104
Remote Similarity 0.5873 NPC103346
Remote Similarity 0.5865 NPC329282
Remote Similarity 0.586 NPC297322
Remote Similarity 0.5854 NPC164526
Remote Similarity 0.5847 NPC103488
Remote Similarity 0.5846 NPC322598
Remote Similarity 0.584 NPC298115
Remote Similarity 0.5839 NPC69496
Remote Similarity 0.5827 NPC476048
Remote Similarity 0.5826 NPC285679
Remote Similarity 0.5802 NPC68967
Remote Similarity 0.5794 NPC58872
Remote Similarity 0.5794 NPC166487
Remote Similarity 0.5789 NPC471829
Remote Similarity 0.5789 NPC475939
Remote Similarity 0.5789 NPC472691
Remote Similarity 0.5789 NPC474866
Remote Similarity 0.5786 NPC472164
Remote Similarity 0.5782 NPC474847
Remote Similarity 0.5781 NPC474974
Remote Similarity 0.5778 NPC100767
Remote Similarity 0.5772 NPC252067
Remote Similarity 0.5772 NPC123476
Remote Similarity 0.5766 NPC190955
Remote Similarity 0.5743 NPC119326
Remote Similarity 0.5743 NPC65310
Remote Similarity 0.5739 NPC74458
Remote Similarity 0.5738 NPC197581
Remote Similarity 0.5736 NPC329430
Remote Similarity 0.5724 NPC233910
Remote Similarity 0.5724 NPC245836
Remote Similarity 0.5714 NPC239854
Remote Similarity 0.5714 NPC192533
Remote Similarity 0.5702 NPC73978
Remote Similarity 0.5696 NPC478040
Remote Similarity 0.5693 NPC470252
Remote Similarity 0.5685 NPC268534
Remote Similarity 0.5676 NPC470343
Remote Similarity 0.5676 NPC472244
Remote Similarity 0.5674 NPC246904
Remote Similarity 0.5672 NPC329556
Remote Similarity 0.5672 NPC274443
Remote Similarity 0.5672 NPC471317
Remote Similarity 0.5672 NPC202613
Remote Similarity 0.5669 NPC303967
Remote Similarity 0.5669 NPC110420
Remote Similarity 0.5669 NPC67585
Remote Similarity 0.566 NPC470822
Remote Similarity 0.5655 NPC179605
Remote Similarity 0.5655 NPC279385
Remote Similarity 0.5652 NPC476444
Remote Similarity 0.5649 NPC472258
Remote Similarity 0.5649 NPC240042
Remote Similarity 0.5647 NPC145990
Remote Similarity 0.5639 NPC112552
Remote Similarity 0.563 NPC179726
Remote Similarity 0.5629 NPC300315
Remote Similarity 0.5629 NPC476443
Remote Similarity 0.5629 NPC133817
Remote Similarity 0.5621 NPC313663
Remote Similarity 0.562 NPC475289
Remote Similarity 0.562 NPC475573
Remote Similarity 0.562 NPC477703
Remote Similarity 0.562 NPC203732
Remote Similarity 0.5616 NPC103292
Remote Similarity 0.5612 NPC265513
Remote Similarity 0.561 NPC324624
Remote Similarity 0.5603 NPC35850
Remote Similarity 0.5603 NPC276949
Remote Similarity 0.56 NPC258046

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  309.12
ALogP  1.0881
MLogP  3.22
XLogP  3.886
HDA  2
HBD  0
Rotatable Bonds  1
TPSA  48.55
RO5 Violation  0