Drug Information

Drug ID:  NPD4878
Drug Name:  
Molecular Formula:  C22H19ClO3
Canonical SMILES:  Clc1ccc(cc1)C1CCC(CC1)C1=C(O)c2c(C(=O)C1=O)cccc2
Standard InCHI:  InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2
Standard InCHIKey:  BSJMWHQBCZFXBR-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4878

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 0.7934 NPC474057
Intermediate Similarity 0.7886 NPC196673
Intermediate Similarity 0.7727 NPC474106
Intermediate Similarity 0.7724 NPC186128
Intermediate Similarity 0.7698 NPC158157
Intermediate Similarity 0.7647 NPC255676
Intermediate Similarity 0.7619 NPC322197
Intermediate Similarity 0.7615 NPC269923
Intermediate Similarity 0.7615 NPC167323
Intermediate Similarity 0.7615 NPC120545
Intermediate Similarity 0.7581 NPC66208
Intermediate Similarity 0.7578 NPC318173
Intermediate Similarity 0.7576 NPC164014
Intermediate Similarity 0.7557 NPC91478
Intermediate Similarity 0.7541 NPC211439
Intermediate Similarity 0.7538 NPC472981
Intermediate Similarity 0.7521 NPC134120
Intermediate Similarity 0.752 NPC143768
Intermediate Similarity 0.75 NPC274443
Intermediate Similarity 0.75 NPC291426
Intermediate Similarity 0.75 NPC85511
Intermediate Similarity 0.7481 NPC96024
Intermediate Similarity 0.748 NPC318327
Intermediate Similarity 0.7462 NPC232958
Intermediate Similarity 0.746 NPC471721
Intermediate Similarity 0.7444 NPC295664
Intermediate Similarity 0.744 NPC212415
Intermediate Similarity 0.744 NPC292834
Intermediate Similarity 0.7438 NPC324786
Intermediate Similarity 0.7438 NPC249067
Intermediate Similarity 0.7426 NPC473247
Intermediate Similarity 0.7424 NPC300274
Intermediate Similarity 0.7419 NPC216122
Intermediate Similarity 0.7417 NPC222390
Intermediate Similarity 0.7417 NPC244427
Intermediate Similarity 0.7407 NPC115797
Intermediate Similarity 0.7407 NPC51448
Intermediate Similarity 0.7405 NPC144547
Intermediate Similarity 0.7402 NPC93181
Intermediate Similarity 0.7402 NPC228936
Intermediate Similarity 0.7402 NPC186933
Intermediate Similarity 0.7391 NPC58685
Intermediate Similarity 0.7377 NPC172483
Intermediate Similarity 0.7377 NPC105899
Intermediate Similarity 0.7373 NPC156021
Intermediate Similarity 0.7368 NPC375356
Intermediate Similarity 0.7364 NPC80605
Intermediate Similarity 0.7364 NPC222968
Intermediate Similarity 0.7364 NPC323440
Intermediate Similarity 0.736 NPC116842
Intermediate Similarity 0.736 NPC265513
Intermediate Similarity 0.7355 NPC247976
Intermediate Similarity 0.7353 NPC48248
Intermediate Similarity 0.7328 NPC988
Intermediate Similarity 0.7328 NPC289432
Intermediate Similarity 0.7323 NPC196075
Intermediate Similarity 0.7313 NPC199273
Intermediate Similarity 0.7313 NPC142956
Intermediate Similarity 0.7311 NPC229242
Intermediate Similarity 0.7303 NPC470564
Intermediate Similarity 0.7302 NPC471188
Intermediate Similarity 0.7302 NPC218855
Intermediate Similarity 0.7299 NPC146647
Intermediate Similarity 0.7299 NPC34414
Intermediate Similarity 0.7299 NPC25736
Intermediate Similarity 0.7299 NPC276238
Intermediate Similarity 0.7295 NPC329282
Intermediate Similarity 0.7286 NPC23894
Intermediate Similarity 0.7279 NPC176130
Intermediate Similarity 0.7279 NPC72667
Intermediate Similarity 0.7279 NPC84672
Intermediate Similarity 0.7279 NPC78364
Intermediate Similarity 0.7279 NPC69424
Intermediate Similarity 0.7273 NPC284477
Intermediate Similarity 0.7273 NPC304873
Intermediate Similarity 0.7273 NPC25458
Intermediate Similarity 0.7266 NPC274839
Intermediate Similarity 0.7259 NPC103540
Intermediate Similarity 0.7258 NPC141523
Intermediate Similarity 0.7246 NPC108129
Intermediate Similarity 0.7246 NPC55949
Intermediate Similarity 0.7244 NPC93287
Intermediate Similarity 0.7244 NPC470253
Intermediate Similarity 0.7244 NPC13784
Intermediate Similarity 0.7244 NPC471481
Intermediate Similarity 0.7239 NPC318067
Intermediate Similarity 0.7234 NPC283088
Intermediate Similarity 0.7227 NPC289201
Intermediate Similarity 0.7226 NPC234175
Intermediate Similarity 0.7222 NPC475002
Intermediate Similarity 0.7222 NPC95126
Intermediate Similarity 0.7214 NPC115458
Intermediate Similarity 0.7214 NPC225051
Intermediate Similarity 0.7213 NPC329556
Intermediate Similarity 0.7209 NPC135730
Intermediate Similarity 0.7206 NPC3224
Intermediate Similarity 0.7206 NPC96915
Intermediate Similarity 0.7206 NPC254492
Intermediate Similarity 0.72 NPC17525
Intermediate Similarity 0.7197 NPC77000
Intermediate Similarity 0.7197 NPC238861
Intermediate Similarity 0.7194 NPC18798
Intermediate Similarity 0.7194 NPC244699
Intermediate Similarity 0.719 NPC282895
Intermediate Similarity 0.7188 NPC477411
Intermediate Similarity 0.7188 NPC130591
Intermediate Similarity 0.7188 NPC234637
Intermediate Similarity 0.7188 NPC326664
Intermediate Similarity 0.7188 NPC67377
Intermediate Similarity 0.7183 NPC193358
Intermediate Similarity 0.7177 NPC95178
Intermediate Similarity 0.7177 NPC29989
Intermediate Similarity 0.7177 NPC100767
Intermediate Similarity 0.7177 NPC69332
Intermediate Similarity 0.7176 NPC249435
Intermediate Similarity 0.7174 NPC471832
Intermediate Similarity 0.7174 NPC171460
Intermediate Similarity 0.7167 NPC329387
Intermediate Similarity 0.7167 NPC317280
Intermediate Similarity 0.7164 NPC282577
Intermediate Similarity 0.7163 NPC474659
Intermediate Similarity 0.7163 NPC50924
Intermediate Similarity 0.7154 NPC469843
Intermediate Similarity 0.7143 NPC88141
Intermediate Similarity 0.7143 NPC95172
Intermediate Similarity 0.7132 NPC474095
Intermediate Similarity 0.7132 NPC476357
Intermediate Similarity 0.7132 NPC215419
Intermediate Similarity 0.7122 NPC31799
Intermediate Similarity 0.7122 NPC199253
Intermediate Similarity 0.7122 NPC136588
Intermediate Similarity 0.7121 NPC204784
Intermediate Similarity 0.7119 NPC34243
Intermediate Similarity 0.7113 NPC316906
Intermediate Similarity 0.7113 NPC153088
Intermediate Similarity 0.7113 NPC80035
Intermediate Similarity 0.7111 NPC328107
Intermediate Similarity 0.7111 NPC275145
Intermediate Similarity 0.7107 NPC217621
Intermediate Similarity 0.7101 NPC193203
Intermediate Similarity 0.7101 NPC282923
Intermediate Similarity 0.7099 NPC228318
Intermediate Similarity 0.7092 NPC111845
Intermediate Similarity 0.7092 NPC53896
Intermediate Similarity 0.7092 NPC138472
Intermediate Similarity 0.7087 NPC21162
Intermediate Similarity 0.708 NPC15837
Intermediate Similarity 0.708 NPC306765
Intermediate Similarity 0.7077 NPC226093
Intermediate Similarity 0.7071 NPC93015
Intermediate Similarity 0.7071 NPC471851
Intermediate Similarity 0.7068 NPC285829
Intermediate Similarity 0.7068 NPC206778
Intermediate Similarity 0.7063 NPC155211
Intermediate Similarity 0.7063 NPC272268
Intermediate Similarity 0.7059 NPC173978
Intermediate Similarity 0.7059 NPC472880
Intermediate Similarity 0.7054 NPC153053
Intermediate Similarity 0.705 NPC117899
Intermediate Similarity 0.705 NPC99731
Intermediate Similarity 0.705 NPC303910
Intermediate Similarity 0.705 NPC262819
Intermediate Similarity 0.7049 NPC476993
Intermediate Similarity 0.7042 NPC287604
Intermediate Similarity 0.7042 NPC472262
Intermediate Similarity 0.7042 NPC202225
Intermediate Similarity 0.7042 NPC161964
Intermediate Similarity 0.704 NPC70843
Intermediate Similarity 0.7037 NPC474283
Intermediate Similarity 0.7037 NPC68167
Intermediate Similarity 0.7037 NPC307174
Intermediate Similarity 0.7031 NPC268388
Intermediate Similarity 0.7029 NPC478165
Intermediate Similarity 0.7029 NPC471530
Intermediate Similarity 0.7029 NPC478162
Intermediate Similarity 0.7025 NPC49994
Intermediate Similarity 0.7023 NPC108288
Intermediate Similarity 0.7023 NPC477453
Intermediate Similarity 0.7021 NPC175738
Intermediate Similarity 0.7021 NPC70622
Intermediate Similarity 0.7016 NPC120693
Intermediate Similarity 0.7016 NPC8931
Intermediate Similarity 0.7016 NPC261573
Intermediate Similarity 0.7014 NPC245923
Intermediate Similarity 0.7014 NPC118366
Intermediate Similarity 0.7009 NPC19256
Intermediate Similarity 0.7007 NPC123506
Intermediate Similarity 0.7007 NPC470765
Intermediate Similarity 0.7 NPC27659
Intermediate Similarity 0.7 NPC474408
Remote Similarity 0.6992 NPC202015
Remote Similarity 0.6992 NPC476645
Remote Similarity 0.6987 NPC470559
Remote Similarity 0.6986 NPC225243
Remote Similarity 0.6986 NPC181560
Remote Similarity 0.6986 NPC169452
Remote Similarity 0.6985 NPC51079
Remote Similarity 0.6984 NPC34715
Remote Similarity 0.6984 NPC203732
Remote Similarity 0.6984 NPC226699

Drug Structure

External Identifiers

TTD   DAP000156
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   74989
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  366.10
ALogP  0.336
MLogP  3.44
XLogP  6.811
HDA  3
HBD  1
Rotatable Bonds  4
TPSA  54.37
RO5 Violation  1