Drug Information

Drug ID:  NPD9496
Drug Name:  
Molecular Formula:  C8H8O4
Canonical SMILES:  O=C1OC(=O)C2C1C1CCC2O1
Standard InCHI:  InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2
Standard InCHIKey:  JAABVEXCGCXWRR-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9496

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 1.0 NPC295256
High Similarity 0.9219 NPC119838
Intermediate Similarity 0.7639 NPC474755
Intermediate Similarity 0.7536 NPC315525
Intermediate Similarity 0.7536 NPC135043
Intermediate Similarity 0.75 NPC474754
Intermediate Similarity 0.726 NPC470243
Intermediate Similarity 0.7246 NPC314103
Intermediate Similarity 0.7067 NPC125164
Intermediate Similarity 0.7037 NPC65133
Remote Similarity 0.6974 NPC228411
Remote Similarity 0.6974 NPC179922
Remote Similarity 0.6951 NPC478111
Remote Similarity 0.6933 NPC109510
Remote Similarity 0.6901 NPC469926
Remote Similarity 0.6825 NPC305182
Remote Similarity 0.6812 NPC472021
Remote Similarity 0.6812 NPC478126
Remote Similarity 0.6795 NPC307865
Remote Similarity 0.679 NPC13494
Remote Similarity 0.675 NPC134227
Remote Similarity 0.6721 NPC282440
Remote Similarity 0.6712 NPC469925
Remote Similarity 0.6706 NPC471221
Remote Similarity 0.6706 NPC221993
Remote Similarity 0.6667 NPC475951
Remote Similarity 0.6667 NPC157518
Remote Similarity 0.6667 NPC215987
Remote Similarity 0.6667 NPC226602
Remote Similarity 0.6667 NPC306805
Remote Similarity 0.6667 NPC472019
Remote Similarity 0.6667 NPC472020
Remote Similarity 0.6623 NPC55508
Remote Similarity 0.6582 NPC143250
Remote Similarity 0.6582 NPC471151
Remote Similarity 0.6557 NPC273545
Remote Similarity 0.6506 NPC476721
Remote Similarity 0.6506 NPC157328
Remote Similarity 0.65 NPC475616
Remote Similarity 0.6479 NPC306750
Remote Similarity 0.6471 NPC476717
Remote Similarity 0.6463 NPC475743
Remote Similarity 0.6462 NPC314084
Remote Similarity 0.6456 NPC474020
Remote Similarity 0.6452 NPC52700
Remote Similarity 0.6452 NPC145045
Remote Similarity 0.6452 NPC105329
Remote Similarity 0.6452 NPC63182
Remote Similarity 0.6438 NPC476330
Remote Similarity 0.6429 NPC475821
Remote Similarity 0.641 NPC215030
Remote Similarity 0.641 NPC477867
Remote Similarity 0.641 NPC48641
Remote Similarity 0.6389 NPC474552
Remote Similarity 0.6351 NPC84562
Remote Similarity 0.6341 NPC1882
Remote Similarity 0.6341 NPC125366
Remote Similarity 0.6316 NPC5714
Remote Similarity 0.631 NPC15091
Remote Similarity 0.6292 NPC474065
Remote Similarity 0.6282 NPC475232
Remote Similarity 0.6282 NPC473775
Remote Similarity 0.6282 NPC473699
Remote Similarity 0.6282 NPC474100
Remote Similarity 0.6282 NPC51249
Remote Similarity 0.6282 NPC475260
Remote Similarity 0.6279 NPC477441
Remote Similarity 0.6279 NPC469626
Remote Similarity 0.6279 NPC475491
Remote Similarity 0.625 NPC92489
Remote Similarity 0.625 NPC471046
Remote Similarity 0.625 NPC472234
Remote Similarity 0.625 NPC472233
Remote Similarity 0.625 NPC469922
Remote Similarity 0.625 NPC67653
Remote Similarity 0.625 NPC200580
Remote Similarity 0.625 NPC471459
Remote Similarity 0.625 NPC253618
Remote Similarity 0.625 NPC77001
Remote Similarity 0.6235 NPC473299
Remote Similarity 0.6235 NPC477434
Remote Similarity 0.623 NPC176500
Remote Similarity 0.622 NPC73013
Remote Similarity 0.622 NPC19841
Remote Similarity 0.6212 NPC274261
Remote Similarity 0.6212 NPC291724
Remote Similarity 0.6207 NPC314364
Remote Similarity 0.6207 NPC51662
Remote Similarity 0.6184 NPC319007
Remote Similarity 0.618 NPC470114
Remote Similarity 0.6173 NPC108014
Remote Similarity 0.6163 NPC473350
Remote Similarity 0.6154 NPC96322
Remote Similarity 0.6145 NPC51507
Remote Similarity 0.6145 NPC60568
Remote Similarity 0.6125 NPC471491
Remote Similarity 0.6111 NPC216137
Remote Similarity 0.6111 NPC204173
Remote Similarity 0.6111 NPC66145
Remote Similarity 0.6111 NPC475878
Remote Similarity 0.6104 NPC28526
Remote Similarity 0.6098 NPC470014
Remote Similarity 0.6092 NPC70555
Remote Similarity 0.6092 NPC238593
Remote Similarity 0.6092 NPC70422
Remote Similarity 0.6092 NPC304558
Remote Similarity 0.6092 NPC104961
Remote Similarity 0.6082 NPC473701
Remote Similarity 0.6082 NPC469629
Remote Similarity 0.6082 NPC473526
Remote Similarity 0.6076 NPC248567
Remote Similarity 0.6071 NPC223330
Remote Similarity 0.6071 NPC209318
Remote Similarity 0.6071 NPC39411
Remote Similarity 0.6071 NPC255580
Remote Similarity 0.6071 NPC58631
Remote Similarity 0.6067 NPC477443
Remote Similarity 0.6067 NPC477440
Remote Similarity 0.6049 NPC475744
Remote Similarity 0.6049 NPC476985
Remote Similarity 0.6049 NPC474316
Remote Similarity 0.6047 NPC79308
Remote Similarity 0.6047 NPC9060
Remote Similarity 0.6047 NPC34984
Remote Similarity 0.6047 NPC181871
Remote Similarity 0.6047 NPC319909
Remote Similarity 0.6047 NPC473791
Remote Similarity 0.6047 NPC25037
Remote Similarity 0.6044 NPC472232
Remote Similarity 0.6044 NPC228700
Remote Similarity 0.6044 NPC472237
Remote Similarity 0.6044 NPC472238
Remote Similarity 0.6044 NPC472231
Remote Similarity 0.6029 NPC233143
Remote Similarity 0.6029 NPC72722
Remote Similarity 0.6027 NPC83088
Remote Similarity 0.6027 NPC10659
Remote Similarity 0.6026 NPC472955
Remote Similarity 0.6022 NPC193785
Remote Similarity 0.6022 NPC116683
Remote Similarity 0.6 NPC143979
Remote Similarity 0.6 NPC320537
Remote Similarity 0.6 NPC212340
Remote Similarity 0.6 NPC477433
Remote Similarity 0.6 NPC477444
Remote Similarity 0.6 NPC317212
Remote Similarity 0.6 NPC469643
Remote Similarity 0.6 NPC477442
Remote Similarity 0.6 NPC469641
Remote Similarity 0.5978 NPC309127
Remote Similarity 0.5978 NPC247877
Remote Similarity 0.5978 NPC289004
Remote Similarity 0.5977 NPC476715
Remote Similarity 0.5977 NPC474572
Remote Similarity 0.5977 NPC477445
Remote Similarity 0.5976 NPC474003
Remote Similarity 0.5976 NPC469867
Remote Similarity 0.5976 NPC477918
Remote Similarity 0.5976 NPC474760
Remote Similarity 0.5974 NPC82315
Remote Similarity 0.5972 NPC17935
Remote Similarity 0.5972 NPC470363
Remote Similarity 0.5972 NPC9880
Remote Similarity 0.5972 NPC87828
Remote Similarity 0.5972 NPC230070
Remote Similarity 0.5957 NPC278028
Remote Similarity 0.5957 NPC328180
Remote Similarity 0.5955 NPC53158
Remote Similarity 0.5955 NPC476435
Remote Similarity 0.5952 NPC6823
Remote Similarity 0.5949 NPC474590
Remote Similarity 0.5942 NPC319589
Remote Similarity 0.5938 NPC308301
Remote Similarity 0.5938 NPC474053
Remote Similarity 0.5938 NPC304624
Remote Similarity 0.5934 NPC469627
Remote Similarity 0.593 NPC128246
Remote Similarity 0.593 NPC111409
Remote Similarity 0.5926 NPC477934
Remote Similarity 0.5926 NPC35871
Remote Similarity 0.5926 NPC68565
Remote Similarity 0.5921 NPC241949
Remote Similarity 0.5921 NPC18252
Remote Similarity 0.5914 NPC62407
Remote Similarity 0.5914 NPC287354
Remote Similarity 0.5909 NPC235196
Remote Similarity 0.5909 NPC228593
Remote Similarity 0.5909 NPC120395
Remote Similarity 0.5904 NPC252483
Remote Similarity 0.5904 NPC191345
Remote Similarity 0.5897 NPC296522
Remote Similarity 0.5897 NPC199557
Remote Similarity 0.5897 NPC144511
Remote Similarity 0.5897 NPC475062
Remote Similarity 0.5897 NPC295788
Remote Similarity 0.5895 NPC211087
Remote Similarity 0.5895 NPC253995
Remote Similarity 0.5895 NPC274695
Remote Similarity 0.589 NPC469921
Remote Similarity 0.5889 NPC12872

Drug Structure

External Identifiers

TTD   DNC014586
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   93004
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  168.04
ALogP  -1.3349
MLogP  1.9
XLogP  -0.519
HDA  4
HBD  0
Rotatable Bonds  0
TPSA  52.6
RO5 Violation  0