Drug Information

Drug ID:  NPD3093
Drug Name:  Dibunic Acid
Molecular Formula:  C18H24O3S
Canonical SMILES:  OS(=O)(=O)c1c2ccc(cc2ccc1C(C)(C)C)C(C)(C)C
Standard InCHI:  InChI=1S/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)
Standard InCHIKey:  WBEBQCINXJDZCX-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3093

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 0.7609 NPC159661
Intermediate Similarity 0.7416 NPC1008
Intermediate Similarity 0.7416 NPC280135
Intermediate Similarity 0.7416 NPC87099
Intermediate Similarity 0.7416 NPC158028
Intermediate Similarity 0.7416 NPC39799
Intermediate Similarity 0.7416 NPC193578
Intermediate Similarity 0.7416 NPC135433
Intermediate Similarity 0.7416 NPC226999
Intermediate Similarity 0.7391 NPC249018
Intermediate Similarity 0.7391 NPC3190
Intermediate Similarity 0.7333 NPC54269
Intermediate Similarity 0.7191 NPC246822
Intermediate Similarity 0.7191 NPC139416
Intermediate Similarity 0.7191 NPC213570
Intermediate Similarity 0.7174 NPC307195
Intermediate Similarity 0.7158 NPC315216
Intermediate Similarity 0.7065 NPC258492
Intermediate Similarity 0.7065 NPC96835
Remote Similarity 0.6966 NPC267443
Remote Similarity 0.6966 NPC6107
Remote Similarity 0.6947 NPC66270
Remote Similarity 0.6947 NPC245896
Remote Similarity 0.6923 NPC72670
Remote Similarity 0.6923 NPC251490
Remote Similarity 0.6915 NPC302129
Remote Similarity 0.6907 NPC242628
Remote Similarity 0.6854 NPC289915
Remote Similarity 0.6854 NPC113837
Remote Similarity 0.6854 NPC178527
Remote Similarity 0.6804 NPC50063
Remote Similarity 0.6774 NPC1901
Remote Similarity 0.6774 NPC212463
Remote Similarity 0.6742 NPC291066
Remote Similarity 0.6731 NPC220596
Remote Similarity 0.67 NPC267704
Remote Similarity 0.6699 NPC298115
Remote Similarity 0.6667 NPC60408
Remote Similarity 0.6635 NPC26224
Remote Similarity 0.6629 NPC113670
Remote Similarity 0.6598 NPC255345
Remote Similarity 0.6571 NPC125226
Remote Similarity 0.6559 NPC263385
Remote Similarity 0.6556 NPC155172
Remote Similarity 0.6556 NPC198023
Remote Similarity 0.6556 NPC32312
Remote Similarity 0.6517 NPC71009
Remote Similarity 0.6517 NPC29680
Remote Similarity 0.6517 NPC22786
Remote Similarity 0.6444 NPC88566
Remote Similarity 0.6444 NPC45756
Remote Similarity 0.6422 NPC239185
Remote Similarity 0.6422 NPC226041
Remote Similarity 0.6422 NPC324602
Remote Similarity 0.6408 NPC148231
Remote Similarity 0.6404 NPC54368
Remote Similarity 0.6404 NPC210849
Remote Similarity 0.6404 NPC310758
Remote Similarity 0.6404 NPC246588
Remote Similarity 0.6404 NPC248705
Remote Similarity 0.6404 NPC238023
Remote Similarity 0.6404 NPC150196
Remote Similarity 0.6396 NPC128248
Remote Similarity 0.6396 NPC136810
Remote Similarity 0.6396 NPC133809
Remote Similarity 0.6396 NPC225079
Remote Similarity 0.6392 NPC110264
Remote Similarity 0.6364 NPC49994
Remote Similarity 0.6364 NPC134882
Remote Similarity 0.6355 NPC59677
Remote Similarity 0.6355 NPC323420
Remote Similarity 0.6344 NPC181786
Remote Similarity 0.633 NPC185208
Remote Similarity 0.633 NPC219573
Remote Similarity 0.6321 NPC277277
Remote Similarity 0.6306 NPC221825
Remote Similarity 0.6304 NPC36440
Remote Similarity 0.6292 NPC147062
Remote Similarity 0.6283 NPC19856
Remote Similarity 0.6277 NPC473206
Remote Similarity 0.6273 NPC265220
Remote Similarity 0.625 NPC109514
Remote Similarity 0.625 NPC476993
Remote Similarity 0.6222 NPC135924
Remote Similarity 0.6216 NPC75724
Remote Similarity 0.6204 NPC128645
Remote Similarity 0.6204 NPC153885
Remote Similarity 0.6204 NPC155232
Remote Similarity 0.6202 NPC328590
Remote Similarity 0.618 NPC64270
Remote Similarity 0.618 NPC8235
Remote Similarity 0.618 NPC36357
Remote Similarity 0.618 NPC114327
Remote Similarity 0.6174 NPC471186
Remote Similarity 0.6154 NPC66517
Remote Similarity 0.6147 NPC238219
Remote Similarity 0.6147 NPC289883
Remote Similarity 0.6121 NPC94751
Remote Similarity 0.6121 NPC142326
Remote Similarity 0.6111 NPC133461
Remote Similarity 0.6111 NPC475023
Remote Similarity 0.6111 NPC103346
Remote Similarity 0.6111 NPC475059
Remote Similarity 0.6105 NPC5324
Remote Similarity 0.6091 NPC260233
Remote Similarity 0.6087 NPC21211
Remote Similarity 0.6087 NPC56168
Remote Similarity 0.6075 NPC199567
Remote Similarity 0.6068 NPC27252
Remote Similarity 0.6068 NPC472980
Remote Similarity 0.6068 NPC21929
Remote Similarity 0.6068 NPC472979
Remote Similarity 0.6067 NPC65873
Remote Similarity 0.6067 NPC212114
Remote Similarity 0.6067 NPC300345
Remote Similarity 0.6067 NPC120441
Remote Similarity 0.6058 NPC95429
Remote Similarity 0.6058 NPC133162
Remote Similarity 0.6055 NPC475057
Remote Similarity 0.604 NPC272260
Remote Similarity 0.6038 NPC69057
Remote Similarity 0.6034 NPC243601
Remote Similarity 0.6019 NPC73637
Remote Similarity 0.6019 NPC230068
Remote Similarity 0.6019 NPC173413
Remote Similarity 0.6019 NPC121478
Remote Similarity 0.6017 NPC64642
Remote Similarity 0.6017 NPC149455
Remote Similarity 0.6017 NPC475006
Remote Similarity 0.6017 NPC472982
Remote Similarity 0.6 NPC22760
Remote Similarity 0.6 NPC9796
Remote Similarity 0.5982 NPC251579
Remote Similarity 0.5982 NPC133135
Remote Similarity 0.598 NPC184030
Remote Similarity 0.598 NPC164449
Remote Similarity 0.5978 NPC200745
Remote Similarity 0.5965 NPC289117
Remote Similarity 0.5965 NPC472879
Remote Similarity 0.5963 NPC284475
Remote Similarity 0.5955 NPC269586
Remote Similarity 0.5955 NPC198841
Remote Similarity 0.5948 NPC472222
Remote Similarity 0.5948 NPC472221
Remote Similarity 0.5946 NPC472880
Remote Similarity 0.5946 NPC172925
Remote Similarity 0.5943 NPC160339
Remote Similarity 0.5943 NPC243166
Remote Similarity 0.5943 NPC307
Remote Similarity 0.5941 NPC103488
Remote Similarity 0.5938 NPC297358
Remote Similarity 0.5929 NPC120393
Remote Similarity 0.5926 NPC325709
Remote Similarity 0.5926 NPC418308
Remote Similarity 0.5917 NPC95126
Remote Similarity 0.5917 NPC475002
Remote Similarity 0.5917 NPC265513
Remote Similarity 0.5909 NPC188844
Remote Similarity 0.5909 NPC314690
Remote Similarity 0.5909 NPC1682
Remote Similarity 0.5893 NPC317400
Remote Similarity 0.5893 NPC469893
Remote Similarity 0.5882 NPC470252
Remote Similarity 0.5872 NPC19256
Remote Similarity 0.587 NPC45255
Remote Similarity 0.5868 NPC471188
Remote Similarity 0.5868 NPC471189
Remote Similarity 0.5862 NPC247976
Remote Similarity 0.5854 NPC195922
Remote Similarity 0.5851 NPC264470
Remote Similarity 0.5849 NPC475710
Remote Similarity 0.5849 NPC99482
Remote Similarity 0.5843 NPC149436
Remote Similarity 0.5843 NPC277704
Remote Similarity 0.5842 NPC179726
Remote Similarity 0.5841 NPC469892
Remote Similarity 0.5841 NPC469890
Remote Similarity 0.5841 NPC469891
Remote Similarity 0.5833 NPC273837
Remote Similarity 0.5833 NPC153308
Remote Similarity 0.5833 NPC157778
Remote Similarity 0.5833 NPC267262
Remote Similarity 0.5826 NPC264728
Remote Similarity 0.5826 NPC245927
Remote Similarity 0.5826 NPC469481
Remote Similarity 0.5825 NPC157055
Remote Similarity 0.5825 NPC17408
Remote Similarity 0.5825 NPC285716
Remote Similarity 0.582 NPC93287
Remote Similarity 0.582 NPC46940
Remote Similarity 0.582 NPC470253
Remote Similarity 0.5818 NPC86987
Remote Similarity 0.5812 NPC238696
Remote Similarity 0.581 NPC477770
Remote Similarity 0.5794 NPC474211
Remote Similarity 0.5794 NPC164526
Remote Similarity 0.5776 NPC239854
Remote Similarity 0.5773 NPC200936
Remote Similarity 0.5772 NPC471721
Remote Similarity 0.5761 NPC169110

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  320.14
ALogP  2.5709
MLogP  3
XLogP  6.692
HDA  3
HBD  1
Rotatable Bonds  10
TPSA  62.75
RO5 Violation  1