NPASS drugs

Drug Information

Drug ID:	NPD6008
Drug Name:	Eplerenone
Molecular Formula:	C24H30O6
Canonical SMILES:	COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@]23[C@@H]1[C@@H]1CC[C@]4([C@@]1(C)C[C@H]3O2)CCC(=O)O4)C
Standard InCHI:	InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
Standard InCHIKey:	JUKPWJGBANNWMW-VWBFHTRKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6008

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	171
0.1-0.2	955
0.2-0.3	3314
0.3-0.4	6131
0.4-0.5	9496
0.5-0.6	4070
0.6-0.7	4534
0.7-0.8	2085
0.8-0.85	117
0.85-0.9	17
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
High Similarity	0.8824	NPC140723
High Similarity	0.8725	NPC22388
High Similarity	0.8641	NPC36321
High Similarity	0.8624	NPC266728
High Similarity	0.8624	NPC49492
High Similarity	0.8614	NPC271387
High Similarity	0.8614	NPC176845
High Similarity	0.8614	NPC153792
High Similarity	0.8611	NPC52634
High Similarity	0.8558	NPC228669
High Similarity	0.8558	NPC164835
High Similarity	0.8519	NPC71348
High Similarity	0.8515	NPC23680
High Similarity	0.8515	NPC292133
High Similarity	0.8515	NPC226986
High Similarity	0.8505	NPC197428
High Similarity	0.8505	NPC253906
Intermediate Similarity	0.8491	NPC470269
Intermediate Similarity	0.8476	NPC475571
Intermediate Similarity	0.8476	NPC278628
Intermediate Similarity	0.8476	NPC231530
Intermediate Similarity	0.8468	NPC470420
Intermediate Similarity	0.8468	NPC118638
Intermediate Similarity	0.8455	NPC270958
Intermediate Similarity	0.844	NPC202889
Intermediate Similarity	0.844	NPC962
Intermediate Similarity	0.8396	NPC220974
Intermediate Similarity	0.8396	NPC59530
Intermediate Similarity	0.8393	NPC475520
Intermediate Similarity	0.8393	NPC473203
Intermediate Similarity	0.8333	NPC222688
Intermediate Similarity	0.8333	NPC76084
Intermediate Similarity	0.8319	NPC109973
Intermediate Similarity	0.8318	NPC94529
Intermediate Similarity	0.8304	NPC473720
Intermediate Similarity	0.8302	NPC102352
Intermediate Similarity	0.8302	NPC469874
Intermediate Similarity	0.8288	NPC298278
Intermediate Similarity	0.8288	NPC243981
Intermediate Similarity	0.8286	NPC159442
Intermediate Similarity	0.8286	NPC254202
Intermediate Similarity	0.8273	NPC194100
Intermediate Similarity	0.8273	NPC317210
Intermediate Similarity	0.8273	NPC250109
Intermediate Similarity	0.8265	NPC28227
Intermediate Similarity	0.8257	NPC231589
Intermediate Similarity	0.8257	NPC118860
Intermediate Similarity	0.8257	NPC214797
Intermediate Similarity	0.8252	NPC252295
Intermediate Similarity	0.8252	NPC114274
Intermediate Similarity	0.8252	NPC477854
Intermediate Similarity	0.8241	NPC258543
Intermediate Similarity	0.8241	NPC469370
Intermediate Similarity	0.8241	NPC241927
Intermediate Similarity	0.8235	NPC58052
Intermediate Similarity	0.8235	NPC477853
Intermediate Similarity	0.8235	NPC111684
Intermediate Similarity	0.823	NPC475041
Intermediate Similarity	0.8224	NPC180744
Intermediate Similarity	0.8224	NPC44063
Intermediate Similarity	0.8224	NPC144854
Intermediate Similarity	0.8224	NPC3316
Intermediate Similarity	0.8208	NPC29705
Intermediate Similarity	0.8208	NPC96268
Intermediate Similarity	0.8208	NPC471293
Intermediate Similarity	0.8205	NPC287423
Intermediate Similarity	0.8198	NPC326542
Intermediate Similarity	0.819	NPC271266
Intermediate Similarity	0.819	NPC308351
Intermediate Similarity	0.8182	NPC170487
Intermediate Similarity	0.8182	NPC207251
Intermediate Similarity	0.8182	NPC280782
Intermediate Similarity	0.8182	NPC474679
Intermediate Similarity	0.8173	NPC218383
Intermediate Similarity	0.8155	NPC187159
Intermediate Similarity	0.8148	NPC154608
Intermediate Similarity	0.8148	NPC192813
Intermediate Similarity	0.8148	NPC277017
Intermediate Similarity	0.8144	NPC323765
Intermediate Similarity	0.8137	NPC469599
Intermediate Similarity	0.8131	NPC470309
Intermediate Similarity	0.8131	NPC96377
Intermediate Similarity	0.8131	NPC196528
Intermediate Similarity	0.8119	NPC79117
Intermediate Similarity	0.8113	NPC36688
Intermediate Similarity	0.8103	NPC204812
Intermediate Similarity	0.8095	NPC81530
Intermediate Similarity	0.8091	NPC43775
Intermediate Similarity	0.8091	NPC470960
Intermediate Similarity	0.8087	NPC204731
Intermediate Similarity	0.8087	NPC310511
Intermediate Similarity	0.8087	NPC470921
Intermediate Similarity	0.8073	NPC474901
Intermediate Similarity	0.8073	NPC475941
Intermediate Similarity	0.8073	NPC2766
Intermediate Similarity	0.807	NPC476960
Intermediate Similarity	0.807	NPC161065
Intermediate Similarity	0.8061	NPC195640
Intermediate Similarity	0.8058	NPC307164
Intermediate Similarity	0.8058	NPC173272
Intermediate Similarity	0.8058	NPC42042
Intermediate Similarity	0.8058	NPC322063
Intermediate Similarity	0.8056	NPC220229
Intermediate Similarity	0.8056	NPC475060
Intermediate Similarity	0.8056	NPC471601
Intermediate Similarity	0.8051	NPC473253
Intermediate Similarity	0.8039	NPC111015
Intermediate Similarity	0.8037	NPC472228
Intermediate Similarity	0.8037	NPC189616
Intermediate Similarity	0.8037	NPC28656
Intermediate Similarity	0.8037	NPC235889
Intermediate Similarity	0.8037	NPC472227
Intermediate Similarity	0.8037	NPC255309
Intermediate Similarity	0.8036	NPC471398
Intermediate Similarity	0.8034	NPC241456
Intermediate Similarity	0.8034	NPC32868
Intermediate Similarity	0.8034	NPC8369
Intermediate Similarity	0.802	NPC49420
Intermediate Similarity	0.8019	NPC136289
Intermediate Similarity	0.8017	NPC269642
Intermediate Similarity	0.8017	NPC65858
Intermediate Similarity	0.8	NPC472972
Intermediate Similarity	0.8	NPC4548
Intermediate Similarity	0.8	NPC163314
Intermediate Similarity	0.8	NPC6206
Intermediate Similarity	0.8	NPC5284
Intermediate Similarity	0.8	NPC154072
Intermediate Similarity	0.8	NPC473036
Intermediate Similarity	0.8	NPC83709
Intermediate Similarity	0.8	NPC474585
Intermediate Similarity	0.8	NPC272898
Intermediate Similarity	0.8	NPC241192
Intermediate Similarity	0.8	NPC470906
Intermediate Similarity	0.8	NPC143755
Intermediate Similarity	0.7982	NPC275539
Intermediate Similarity	0.7982	NPC189075
Intermediate Similarity	0.7982	NPC258323
Intermediate Similarity	0.7982	NPC19412
Intermediate Similarity	0.7982	NPC217201
Intermediate Similarity	0.7982	NPC469844
Intermediate Similarity	0.7981	NPC151488
Intermediate Similarity	0.7981	NPC18509
Intermediate Similarity	0.7981	NPC38530
Intermediate Similarity	0.7981	NPC190554
Intermediate Similarity	0.7981	NPC108078
Intermediate Similarity	0.7981	NPC84335
Intermediate Similarity	0.7981	NPC474921
Intermediate Similarity	0.7966	NPC174367
Intermediate Similarity	0.7966	NPC47113
Intermediate Similarity	0.7965	NPC302471
Intermediate Similarity	0.7965	NPC190286
Intermediate Similarity	0.7965	NPC196931
Intermediate Similarity	0.7965	NPC207217
Intermediate Similarity	0.7963	NPC470267
Intermediate Similarity	0.7963	NPC85829
Intermediate Similarity	0.7963	NPC97202
Intermediate Similarity	0.7963	NPC49958
Intermediate Similarity	0.7963	NPC50692
Intermediate Similarity	0.7963	NPC214264
Intermediate Similarity	0.7963	NPC302607
Intermediate Similarity	0.7963	NPC319077
Intermediate Similarity	0.7963	NPC48733
Intermediate Similarity	0.7963	NPC181265
Intermediate Similarity	0.7963	NPC260268
Intermediate Similarity	0.7963	NPC476027
Intermediate Similarity	0.7963	NPC171137
Intermediate Similarity	0.7963	NPC152695
Intermediate Similarity	0.7963	NPC202167
Intermediate Similarity	0.7963	NPC149047
Intermediate Similarity	0.7963	NPC150531
Intermediate Similarity	0.7963	NPC469607
Intermediate Similarity	0.7963	NPC296945
Intermediate Similarity	0.7961	NPC472485
Intermediate Similarity	0.7961	NPC470016
Intermediate Similarity	0.7961	NPC317586
Intermediate Similarity	0.7961	NPC48330
Intermediate Similarity	0.7959	NPC470223
Intermediate Similarity	0.7949	NPC469789
Intermediate Similarity	0.7949	NPC43252
Intermediate Similarity	0.7949	NPC135038
Intermediate Similarity	0.7949	NPC267822
Intermediate Similarity	0.7946	NPC49451
Intermediate Similarity	0.7946	NPC178981
Intermediate Similarity	0.7946	NPC471173
Intermediate Similarity	0.7946	NPC471627
Intermediate Similarity	0.7944	NPC275583
Intermediate Similarity	0.7944	NPC55872
Intermediate Similarity	0.7944	NPC236390
Intermediate Similarity	0.7941	NPC477855
Intermediate Similarity	0.7941	NPC470224
Intermediate Similarity	0.7941	NPC470375
Intermediate Similarity	0.7941	NPC470376
Intermediate Similarity	0.7941	NPC473678
Intermediate Similarity	0.7928	NPC474229
Intermediate Similarity	0.7928	NPC469655
Intermediate Similarity	0.7928	NPC469656
Intermediate Similarity	0.7928	NPC207689
Intermediate Similarity	0.7928	NPC474846
Intermediate Similarity	0.7921	NPC152467
Intermediate Similarity	0.7917	NPC470880

Drug Structure

NPD6008 OpenBabel08211708292D 30 35 0 0 1 0 0 0 0 0999 V2000 0.8420 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 4.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 3.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 2.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 3.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 3.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 2.4306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8420 2.4306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8420 0.4861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7688 1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8420 3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 0.4861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6839 1.9444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4064 2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.9722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3679 -0.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 1.0859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 3.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 1.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 21 1 0 0 0 0 9 23 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 21 1 0 0 0 0 14 25 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 1 0 0 0 16 19 1 0 0 0 0 16 22 1 6 0 0 0 17 24 1 1 0 0 0 17 29 1 0 0 0 0 18 26 2 0 0 0 0 18 30 1 0 0 0 0 19 24 1 1 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 24 1 1 0 0 0 22 23 1 1 0 0 0 23 8 1 6 0 0 0 23 30 1 0 0 0 0 24 29 1 1 0 0 0 M END $$$$

External Identifiers

TTD	DAP000085
DrugBank	DB00700
ChEMBL	CHEMBL1095097
IUPHAR/BPS	2876
PharmaGKB	PA164749044
KEGG Drug	D01115
PubChem CID	443872
ChEBI	31547
CAS Number	107724-20-9

Drug Properties

Molecular Weight	414.20
ALogP	0.661
MLogP	3.44
XLogP	1.321
HDA	6
HBD	0
Rotatable Bonds	5
TPSA	82.2
RO5 Violation	0