Drug Information

Drug ID:  NPD690
Drug Name:  
Molecular Formula:  C12H10O4
Canonical SMILES:  OC(=O)C1=CC(=O)C(O1)(C)c1ccccc1
Standard InCHI:  InChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15)
Standard InCHIKey:  DFDGRKNOFOJBAJ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD690

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 0.8661 NPC474314
High Similarity 0.8559 NPC281604
Intermediate Similarity 0.8468 NPC156648
Intermediate Similarity 0.8393 NPC474364
Intermediate Similarity 0.8347 NPC471466
Intermediate Similarity 0.8214 NPC37622
Intermediate Similarity 0.8214 NPC30594
Intermediate Similarity 0.8197 NPC14141
Intermediate Similarity 0.8125 NPC209632
Intermediate Similarity 0.8108 NPC160382
Intermediate Similarity 0.8108 NPC82426
Intermediate Similarity 0.8108 NPC91820
Intermediate Similarity 0.8103 NPC161611
Intermediate Similarity 0.8103 NPC272524
Intermediate Similarity 0.8051 NPC216387
Intermediate Similarity 0.8036 NPC269644
Intermediate Similarity 0.8036 NPC114594
Intermediate Similarity 0.8034 NPC474363
Intermediate Similarity 0.8017 NPC158282
Intermediate Similarity 0.8017 NPC243059
Intermediate Similarity 0.8017 NPC280827
Intermediate Similarity 0.8 NPC311091
Intermediate Similarity 0.8 NPC471033
Intermediate Similarity 0.8 NPC325497
Intermediate Similarity 0.7984 NPC246166
Intermediate Similarity 0.7949 NPC17693
Intermediate Similarity 0.7946 NPC301943
Intermediate Similarity 0.7946 NPC474365
Intermediate Similarity 0.7937 NPC472707
Intermediate Similarity 0.7931 NPC260818
Intermediate Similarity 0.792 NPC236405
Intermediate Similarity 0.7913 NPC99846
Intermediate Similarity 0.7913 NPC265407
Intermediate Similarity 0.7913 NPC85493
Intermediate Similarity 0.7913 NPC269023
Intermediate Similarity 0.7913 NPC83628
Intermediate Similarity 0.7881 NPC308744
Intermediate Similarity 0.7874 NPC217431
Intermediate Similarity 0.7863 NPC321852
Intermediate Similarity 0.7857 NPC25458
Intermediate Similarity 0.7845 NPC174099
Intermediate Similarity 0.7818 NPC276775
Intermediate Similarity 0.7818 NPC92754
Intermediate Similarity 0.7818 NPC249912
Intermediate Similarity 0.7815 NPC469509
Intermediate Similarity 0.7815 NPC474685
Intermediate Similarity 0.7798 NPC130398
Intermediate Similarity 0.7797 NPC474176
Intermediate Similarity 0.7786 NPC472247
Intermediate Similarity 0.7778 NPC210089
Intermediate Similarity 0.7778 NPC474157
Intermediate Similarity 0.776 NPC473942
Intermediate Similarity 0.7759 NPC469636
Intermediate Similarity 0.7748 NPC225060
Intermediate Similarity 0.7748 NPC229242
Intermediate Similarity 0.7748 NPC35448
Intermediate Similarity 0.7748 NPC160548
Intermediate Similarity 0.7748 NPC210529
Intermediate Similarity 0.7748 NPC175852
Intermediate Similarity 0.7748 NPC78701
Intermediate Similarity 0.7739 NPC472316
Intermediate Similarity 0.7739 NPC475203
Intermediate Similarity 0.7739 NPC474376
Intermediate Similarity 0.7739 NPC136962
Intermediate Similarity 0.7739 NPC119271
Intermediate Similarity 0.7739 NPC472315
Intermediate Similarity 0.7731 NPC153053
Intermediate Similarity 0.7731 NPC477411
Intermediate Similarity 0.7731 NPC87069
Intermediate Similarity 0.7731 NPC307651
Intermediate Similarity 0.7724 NPC105709
Intermediate Similarity 0.7724 NPC473243
Intermediate Similarity 0.7719 NPC171831
Intermediate Similarity 0.7719 NPC242913
Intermediate Similarity 0.7719 NPC280616
Intermediate Similarity 0.7719 NPC31786
Intermediate Similarity 0.7717 NPC81135
Intermediate Similarity 0.7712 NPC212415
Intermediate Similarity 0.7699 NPC304873
Intermediate Similarity 0.7699 NPC45613
Intermediate Similarity 0.7698 NPC295664
Intermediate Similarity 0.7679 NPC146351
Intermediate Similarity 0.7679 NPC217621
Intermediate Similarity 0.7679 NPC203925
Intermediate Similarity 0.7674 NPC471832
Intermediate Similarity 0.7672 NPC56493
Intermediate Similarity 0.7672 NPC277788
Intermediate Similarity 0.7672 NPC470391
Intermediate Similarity 0.7667 NPC474408
Intermediate Similarity 0.7667 NPC210092
Intermediate Similarity 0.7652 NPC269457
Intermediate Similarity 0.7647 NPC48525
Intermediate Similarity 0.7642 NPC204784
Intermediate Similarity 0.7638 NPC476599
Intermediate Similarity 0.7638 NPC88403
Intermediate Similarity 0.7632 NPC89886
Intermediate Similarity 0.7632 NPC234305
Intermediate Similarity 0.7632 NPC60679
Intermediate Similarity 0.7627 NPC291799
Intermediate Similarity 0.7627 NPC476003
Intermediate Similarity 0.7619 NPC472704
Intermediate Similarity 0.7611 NPC42211
Intermediate Similarity 0.7611 NPC70624
Intermediate Similarity 0.7607 NPC17417
Intermediate Similarity 0.7607 NPC10251
Intermediate Similarity 0.7603 NPC226093
Intermediate Similarity 0.7603 NPC149691
Intermediate Similarity 0.7589 NPC154517
Intermediate Similarity 0.7586 NPC37115
Intermediate Similarity 0.7576 NPC202743
Intermediate Similarity 0.7563 NPC185840
Intermediate Similarity 0.7563 NPC477250
Intermediate Similarity 0.7563 NPC82899
Intermediate Similarity 0.7563 NPC270699
Intermediate Similarity 0.7557 NPC233692
Intermediate Similarity 0.7557 NPC475569
Intermediate Similarity 0.7544 NPC284477
Intermediate Similarity 0.7542 NPC214067
Intermediate Similarity 0.7542 NPC196246
Intermediate Similarity 0.7542 NPC93084
Intermediate Similarity 0.7542 NPC251854
Intermediate Similarity 0.7541 NPC325646
Intermediate Similarity 0.7541 NPC128249
Intermediate Similarity 0.7541 NPC28951
Intermediate Similarity 0.754 NPC472703
Intermediate Similarity 0.754 NPC223351
Intermediate Similarity 0.7538 NPC272946
Intermediate Similarity 0.7537 NPC27721
Intermediate Similarity 0.7523 NPC110704
Intermediate Similarity 0.7522 NPC118343
Intermediate Similarity 0.7522 NPC80115
Intermediate Similarity 0.7521 NPC306740
Intermediate Similarity 0.7521 NPC249811
Intermediate Similarity 0.7521 NPC470764
Intermediate Similarity 0.7519 NPC232888
Intermediate Similarity 0.7519 NPC477367
Intermediate Similarity 0.75 NPC173034
Intermediate Similarity 0.75 NPC173443
Intermediate Similarity 0.75 NPC475413
Intermediate Similarity 0.75 NPC105899
Intermediate Similarity 0.75 NPC270654
Intermediate Similarity 0.75 NPC13495
Intermediate Similarity 0.75 NPC477364
Intermediate Similarity 0.75 NPC472708
Intermediate Similarity 0.75 NPC128368
Intermediate Similarity 0.75 NPC474303
Intermediate Similarity 0.75 NPC253423
Intermediate Similarity 0.7481 NPC17567
Intermediate Similarity 0.7479 NPC305912
Intermediate Similarity 0.7479 NPC477247
Intermediate Similarity 0.7479 NPC243355
Intermediate Similarity 0.7479 NPC1082
Intermediate Similarity 0.7478 NPC255676
Intermediate Similarity 0.7463 NPC202729
Intermediate Similarity 0.7463 NPC52523
Intermediate Similarity 0.7463 NPC217673
Intermediate Similarity 0.7456 NPC282895
Intermediate Similarity 0.7445 NPC472546
Intermediate Similarity 0.7444 NPC311492
Intermediate Similarity 0.7444 NPC28836
Intermediate Similarity 0.7444 NPC477281
Intermediate Similarity 0.7444 NPC38420
Intermediate Similarity 0.7444 NPC477280
Intermediate Similarity 0.7444 NPC136608
Intermediate Similarity 0.7444 NPC19719
Intermediate Similarity 0.7444 NPC472250
Intermediate Similarity 0.7444 NPC477368
Intermediate Similarity 0.7438 NPC196075
Intermediate Similarity 0.7438 NPC172525
Intermediate Similarity 0.7438 NPC237366
Intermediate Similarity 0.7438 NPC109241
Intermediate Similarity 0.7434 NPC145052
Intermediate Similarity 0.7434 NPC135951
Intermediate Similarity 0.7431 NPC62765
Intermediate Similarity 0.7426 NPC284409
Intermediate Similarity 0.7424 NPC108553
Intermediate Similarity 0.7424 NPC233860
Intermediate Similarity 0.7424 NPC239358
Intermediate Similarity 0.7419 NPC293424
Intermediate Similarity 0.7419 NPC152159
Intermediate Similarity 0.7414 NPC85977
Intermediate Similarity 0.7414 NPC249067
Intermediate Similarity 0.7411 NPC61944
Intermediate Similarity 0.7407 NPC170604
Intermediate Similarity 0.7407 NPC71638
Intermediate Similarity 0.7407 NPC64230
Intermediate Similarity 0.7407 NPC255428
Intermediate Similarity 0.7407 NPC215109
Intermediate Similarity 0.7405 NPC42234
Intermediate Similarity 0.7405 NPC473019
Intermediate Similarity 0.7402 NPC46634
Intermediate Similarity 0.7398 NPC108532
Intermediate Similarity 0.7398 NPC190298
Intermediate Similarity 0.7395 NPC234639
Intermediate Similarity 0.7391 NPC45307
Intermediate Similarity 0.7391 NPC188895
Intermediate Similarity 0.7388 NPC79699
Intermediate Similarity 0.7388 NPC265459
Intermediate Similarity 0.7388 NPC475262
Intermediate Similarity 0.7388 NPC290833

Drug Structure

External Identifiers

TTD   DIB014806
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   51576
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  218.06
ALogP  -0.5888
MLogP  2.34
XLogP  2.669
HDA  4
HBD  1
Rotatable Bonds  4
TPSA  63.6
RO5 Violation  0