NPASS drugs

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.

Range	Similarity Score Range
0-0.1	388
0.1-0.2	1842
0.2-0.3	6797
0.3-0.4	15072
0.4-0.5	5891
0.5-0.6	768
0.6-0.7	113
0.7-0.8	19
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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

NPD3093 OpenBabel08211702562D 23 24 0 0 0 0 0 0 0 0999 V2000 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 22 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 M END $$$$

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