NPASS drugs

Drug Information

Drug ID:	NPD2831
Drug Name:	Etofibrate
Molecular Formula:	C18H18ClNO5
Canonical SMILES:	Clc1ccc(cc1)OC(C(=O)OCCOC(=O)c1cccnc1)(C)C
Standard InCHI:	InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3
Standard InCHIKey:	XXRVYAFBUDSLJX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2831

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	271
0.1-0.2	2977
0.2-0.3	9378
0.3-0.4	3289
0.4-0.5	12228
0.5-0.6	2089
0.6-0.7	572
0.7-0.8	86
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	0.7845	NPC107287
Intermediate Similarity	0.7624	NPC112741
Intermediate Similarity	0.7448	NPC249614
Intermediate Similarity	0.7412	NPC475533
Intermediate Similarity	0.738	NPC324619
Intermediate Similarity	0.738	NPC475315
Intermediate Similarity	0.7346	NPC472752
Intermediate Similarity	0.7321	NPC289086
Intermediate Similarity	0.7313	NPC44354
Intermediate Similarity	0.7302	NPC113812
Intermediate Similarity	0.7268	NPC230085
Intermediate Similarity	0.7268	NPC159630
Intermediate Similarity	0.7256	NPC319128
Intermediate Similarity	0.7256	NPC228331
Intermediate Similarity	0.7235	NPC197141
Intermediate Similarity	0.7235	NPC187494
Intermediate Similarity	0.7234	NPC263455
Intermediate Similarity	0.7222	NPC477910
Intermediate Similarity	0.7222	NPC207531
Intermediate Similarity	0.7217	NPC180668
Intermediate Similarity	0.7217	NPC471013
Intermediate Similarity	0.7217	NPC148896
Intermediate Similarity	0.7217	NPC63041
Intermediate Similarity	0.7204	NPC309498
Intermediate Similarity	0.7198	NPC320748
Intermediate Similarity	0.7198	NPC324245
Intermediate Similarity	0.7196	NPC40919
Intermediate Similarity	0.7196	NPC470189
Intermediate Similarity	0.7191	NPC475301
Intermediate Similarity	0.7191	NPC53255
Intermediate Similarity	0.7191	NPC85879
Intermediate Similarity	0.7191	NPC326930
Intermediate Similarity	0.7183	NPC304179
Intermediate Similarity	0.7183	NPC472550
Intermediate Similarity	0.7183	NPC48042
Intermediate Similarity	0.7163	NPC280473
Intermediate Similarity	0.7163	NPC476467
Intermediate Similarity	0.7163	NPC323551
Intermediate Similarity	0.7162	NPC148860
Intermediate Similarity	0.7161	NPC13603
Intermediate Similarity	0.7156	NPC319556
Intermediate Similarity	0.7149	NPC471015
Intermediate Similarity	0.7136	NPC135950
Intermediate Similarity	0.7136	NPC477912
Intermediate Similarity	0.7136	NPC317010
Intermediate Similarity	0.7136	NPC470190
Intermediate Similarity	0.7135	NPC167400
Intermediate Similarity	0.713	NPC236668
Intermediate Similarity	0.713	NPC41724
Intermediate Similarity	0.713	NPC51008
Intermediate Similarity	0.7129	NPC79223
Intermediate Similarity	0.7104	NPC477911
Intermediate Similarity	0.7097	NPC146976
Intermediate Similarity	0.7097	NPC4421
Intermediate Similarity	0.7095	NPC32451
Intermediate Similarity	0.7095	NPC328559
Intermediate Similarity	0.7094	NPC10904
Intermediate Similarity	0.709	NPC312860
Intermediate Similarity	0.7083	NPC472553
Intermediate Similarity	0.7081	NPC103361
Intermediate Similarity	0.7071	NPC473833
Intermediate Similarity	0.7067	NPC329024
Intermediate Similarity	0.7064	NPC42678
Intermediate Similarity	0.7064	NPC477909
Intermediate Similarity	0.7064	NPC477907
Intermediate Similarity	0.7051	NPC165837
Intermediate Similarity	0.704	NPC233727
Intermediate Similarity	0.7032	NPC6981
Intermediate Similarity	0.7032	NPC206343
Intermediate Similarity	0.7032	NPC477908
Intermediate Similarity	0.7019	NPC109922
Intermediate Similarity	0.7018	NPC264674
Intermediate Similarity	0.7014	NPC54066
Intermediate Similarity	0.7012	NPC328928
Intermediate Similarity	0.7012	NPC471978
Intermediate Similarity	0.7009	NPC193238
Intermediate Similarity	0.7	NPC212768
Intermediate Similarity	0.7	NPC164340
Intermediate Similarity	0.7	NPC473089
Intermediate Similarity	0.7	NPC62367
Intermediate Similarity	0.7	NPC144779
Intermediate Similarity	0.7	NPC75600
Intermediate Similarity	0.7	NPC473115
Intermediate Similarity	0.7	NPC6576
Intermediate Similarity	0.7	NPC294579
Intermediate Similarity	0.7	NPC158020
Remote Similarity	0.6986	NPC470306
Remote Similarity	0.6968	NPC216428
Remote Similarity	0.6968	NPC84815
Remote Similarity	0.6968	NPC472555
Remote Similarity	0.6968	NPC301368
Remote Similarity	0.6964	NPC328154
Remote Similarity	0.6957	NPC471546
Remote Similarity	0.6955	NPC471014
Remote Similarity	0.6955	NPC475408
Remote Similarity	0.6955	NPC471016
Remote Similarity	0.6952	NPC59033
Remote Similarity	0.6952	NPC317672
Remote Similarity	0.6937	NPC477901
Remote Similarity	0.693	NPC156044
Remote Similarity	0.693	NPC471004
Remote Similarity	0.6926	NPC471979
Remote Similarity	0.6923	NPC314270
Remote Similarity	0.6912	NPC470020
Remote Similarity	0.6909	NPC193361
Remote Similarity	0.6909	NPC62844
Remote Similarity	0.6906	NPC477903
Remote Similarity	0.6903	NPC475601
Remote Similarity	0.6886	NPC150698
Remote Similarity	0.6886	NPC96801
Remote Similarity	0.6875	NPC133140
Remote Similarity	0.6875	NPC477788
Remote Similarity	0.6875	NPC195268
Remote Similarity	0.6875	NPC56170
Remote Similarity	0.6875	NPC127026
Remote Similarity	0.6875	NPC235364
Remote Similarity	0.6875	NPC127720
Remote Similarity	0.6856	NPC319880
Remote Similarity	0.6856	NPC244839
Remote Similarity	0.6856	NPC320324
Remote Similarity	0.6856	NPC213143
Remote Similarity	0.6847	NPC470474
Remote Similarity	0.6844	NPC471980
Remote Similarity	0.6842	NPC103230
Remote Similarity	0.6842	NPC289786
Remote Similarity	0.6837	NPC12944
Remote Similarity	0.6837	NPC25442
Remote Similarity	0.6829	NPC295158
Remote Similarity	0.6828	NPC146824
Remote Similarity	0.6826	NPC237702
Remote Similarity	0.6822	NPC107123
Remote Similarity	0.6816	NPC168209
Remote Similarity	0.6814	NPC26881
Remote Similarity	0.6814	NPC477899
Remote Similarity	0.6814	NPC477902
Remote Similarity	0.6814	NPC477900
Remote Similarity	0.6812	NPC473689
Remote Similarity	0.6812	NPC292416
Remote Similarity	0.681	NPC146724
Remote Similarity	0.68	NPC191310
Remote Similarity	0.6798	NPC475362
Remote Similarity	0.6798	NPC134384
Remote Similarity	0.6798	NPC311196
Remote Similarity	0.6791	NPC317572
Remote Similarity	0.6784	NPC473506
Remote Similarity	0.677	NPC250807
Remote Similarity	0.677	NPC76565
Remote Similarity	0.677	NPC57797
Remote Similarity	0.6767	NPC327904
Remote Similarity	0.6767	NPC38959
Remote Similarity	0.6754	NPC476110
Remote Similarity	0.6754	NPC477787
Remote Similarity	0.6754	NPC124029
Remote Similarity	0.6754	NPC475600
Remote Similarity	0.6754	NPC228377
Remote Similarity	0.6754	NPC211920
Remote Similarity	0.6754	NPC87152
Remote Similarity	0.6754	NPC14116
Remote Similarity	0.6754	NPC475631
Remote Similarity	0.6754	NPC285411
Remote Similarity	0.6754	NPC122968
Remote Similarity	0.6754	NPC328186
Remote Similarity	0.6753	NPC238278
Remote Similarity	0.675	NPC273532
Remote Similarity	0.6748	NPC282103
Remote Similarity	0.6746	NPC114974
Remote Similarity	0.6745	NPC90229
Remote Similarity	0.674	NPC475498
Remote Similarity	0.674	NPC475137
Remote Similarity	0.674	NPC473850
Remote Similarity	0.6739	NPC260434
Remote Similarity	0.6726	NPC243633
Remote Similarity	0.6726	NPC210434
Remote Similarity	0.6726	NPC175150
Remote Similarity	0.6725	NPC471977
Remote Similarity	0.6725	NPC470486
Remote Similarity	0.6725	NPC475644
Remote Similarity	0.6725	NPC471190
Remote Similarity	0.6725	NPC246381
Remote Similarity	0.6724	NPC35208
Remote Similarity	0.6724	NPC475406
Remote Similarity	0.672	NPC471323
Remote Similarity	0.6714	NPC127085
Remote Similarity	0.6711	NPC128115
Remote Similarity	0.671	NPC469748
Remote Similarity	0.6699	NPC207851
Remote Similarity	0.6698	NPC155792
Remote Similarity	0.6697	NPC111732
Remote Similarity	0.6696	NPC122436
Remote Similarity	0.6696	NPC91125
Remote Similarity	0.6696	NPC24019
Remote Similarity	0.6682	NPC123395
Remote Similarity	0.6681	NPC253482
Remote Similarity	0.6681	NPC74575
Remote Similarity	0.6667	NPC477906
Remote Similarity	0.6667	NPC475303
Remote Similarity	0.6667	NPC475596
Remote Similarity	0.6667	NPC316841
Remote Similarity	0.6653	NPC119134
Remote Similarity	0.6651	NPC470279

Drug Structure

NPD2831 OpenBabel08211702552D 25 26 0 0 0 0 0 0 0 0999 V2000 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -3.5000 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 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 -0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3301 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8301 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 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 -6.8301 -0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3301 -0.0359 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08983
ChEMBL	CHEMBL358150
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07187
PubChem CID
ChEBI	135535
CAS Number	31637-97-5

Drug Properties

Molecular Weight	363.09
ALogP	1.0253
MLogP	2.67
XLogP	3.535
HDA	5
HBD	0
Rotatable Bonds	12
TPSA	74.72
RO5 Violation	0