NPASS drugs

Drug Information

Drug ID:	NPD3887
Drug Name:	Fenofibrate
Molecular Formula:	C20H21ClO4
Canonical SMILES:	CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C
Standard InCHI:	InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
Standard InCHIKey:	YMTINGFKWWXKFG-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3887

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	260
0.1-0.2	1241
0.2-0.3	2809
0.3-0.4	6987
0.4-0.5	6467
0.5-0.6	3785
0.6-0.7	7736
0.7-0.8	1599
0.8-0.85	6
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	0.8239	NPC11173
Intermediate Similarity	0.8099	NPC473247
Intermediate Similarity	0.8074	NPC469954
Intermediate Similarity	0.8042	NPC183348
Intermediate Similarity	0.8042	NPC282230
Intermediate Similarity	0.8	NPC282294
Intermediate Similarity	0.7986	NPC15083
Intermediate Similarity	0.7986	NPC470976
Intermediate Similarity	0.7986	NPC196979
Intermediate Similarity	0.7986	NPC470977
Intermediate Similarity	0.7973	NPC86087
Intermediate Similarity	0.7972	NPC170546
Intermediate Similarity	0.7972	NPC66246
Intermediate Similarity	0.7902	NPC2596
Intermediate Similarity	0.7881	NPC28326
Intermediate Similarity	0.7868	NPC470860
Intermediate Similarity	0.7852	NPC284409
Intermediate Similarity	0.7838	NPC64230
Intermediate Similarity	0.7838	NPC71638
Intermediate Similarity	0.7832	NPC37512
Intermediate Similarity	0.7823	NPC311339
Intermediate Similarity	0.7815	NPC182475
Intermediate Similarity	0.7815	NPC184053
Intermediate Similarity	0.7808	NPC273984
Intermediate Similarity	0.7801	NPC473942
Intermediate Similarity	0.7771	NPC295650
Intermediate Similarity	0.7756	NPC477941
Intermediate Similarity	0.7754	NPC293424
Intermediate Similarity	0.7746	NPC221798
Intermediate Similarity	0.7712	NPC473090
Intermediate Similarity	0.7698	NPC264976
Intermediate Similarity	0.7692	NPC470858
Intermediate Similarity	0.7692	NPC165556
Intermediate Similarity	0.7687	NPC153453
Intermediate Similarity	0.7676	NPC141252
Intermediate Similarity	0.7676	NPC11799
Intermediate Similarity	0.7643	NPC164299
Intermediate Similarity	0.7632	NPC136095
Intermediate Similarity	0.7632	NPC11566
Intermediate Similarity	0.763	NPC23332
Intermediate Similarity	0.7628	NPC294972
Intermediate Similarity	0.7628	NPC471285
Intermediate Similarity	0.7625	NPC471746
Intermediate Similarity	0.7622	NPC89630
Intermediate Similarity	0.7613	NPC291153
Intermediate Similarity	0.7613	NPC171656
Intermediate Similarity	0.7606	NPC69403
Intermediate Similarity	0.7606	NPC291189
Intermediate Similarity	0.7606	NPC474283
Intermediate Similarity	0.7606	NPC27198
Intermediate Similarity	0.76	NPC99854
Intermediate Similarity	0.7591	NPC252004
Intermediate Similarity	0.7582	NPC474037
Intermediate Similarity	0.7569	NPC52035
Intermediate Similarity	0.7568	NPC66643
Intermediate Similarity	0.7568	NPC470859
Intermediate Similarity	0.7564	NPC153620
Intermediate Similarity	0.7564	NPC24257
Intermediate Similarity	0.7556	NPC183648
Intermediate Similarity	0.7554	NPC45104
Intermediate Similarity	0.7552	NPC14141
Intermediate Similarity	0.7551	NPC86774
Intermediate Similarity	0.7551	NPC327457
Intermediate Similarity	0.755	NPC61546
Intermediate Similarity	0.755	NPC72452
Intermediate Similarity	0.755	NPC254741
Intermediate Similarity	0.7536	NPC220540
Intermediate Similarity	0.7536	NPC51345
Intermediate Similarity	0.7535	NPC314329
Intermediate Similarity	0.7533	NPC125269
Intermediate Similarity	0.7517	NPC475236
Intermediate Similarity	0.7516	NPC129650
Intermediate Similarity	0.7516	NPC472918
Intermediate Similarity	0.7516	NPC14875
Intermediate Similarity	0.7516	NPC472969
Intermediate Similarity	0.75	NPC104854
Intermediate Similarity	0.75	NPC213482
Intermediate Similarity	0.75	NPC152159
Intermediate Similarity	0.75	NPC107846
Intermediate Similarity	0.75	NPC259685
Intermediate Similarity	0.75	NPC474044
Intermediate Similarity	0.75	NPC103001
Intermediate Similarity	0.75	NPC294365
Intermediate Similarity	0.75	NPC253616
Intermediate Similarity	0.7485	NPC15764
Intermediate Similarity	0.7484	NPC472840
Intermediate Similarity	0.7484	NPC304956
Intermediate Similarity	0.7484	NPC147145
Intermediate Similarity	0.7483	NPC294470
Intermediate Similarity	0.7483	NPC90577
Intermediate Similarity	0.7483	NPC473019
Intermediate Similarity	0.7483	NPC238309
Intermediate Similarity	0.7469	NPC470625
Intermediate Similarity	0.7468	NPC211811
Intermediate Similarity	0.7468	NPC476394
Intermediate Similarity	0.7468	NPC98809
Intermediate Similarity	0.7468	NPC472409
Intermediate Similarity	0.7466	NPC293387
Intermediate Similarity	0.7466	NPC121104
Intermediate Similarity	0.7453	NPC236756
Intermediate Similarity	0.7453	NPC311579
Intermediate Similarity	0.7452	NPC229190
Intermediate Similarity	0.7452	NPC286038
Intermediate Similarity	0.7451	NPC124269
Intermediate Similarity	0.7451	NPC289690
Intermediate Similarity	0.7451	NPC282973
Intermediate Similarity	0.7451	NPC473988
Intermediate Similarity	0.7451	NPC288452
Intermediate Similarity	0.745	NPC323379
Intermediate Similarity	0.745	NPC302844
Intermediate Similarity	0.745	NPC327204
Intermediate Similarity	0.7448	NPC473626
Intermediate Similarity	0.7448	NPC2771
Intermediate Similarity	0.7439	NPC139876
Intermediate Similarity	0.7438	NPC472535
Intermediate Similarity	0.7438	NPC471229
Intermediate Similarity	0.7438	NPC474388
Intermediate Similarity	0.7438	NPC189773
Intermediate Similarity	0.7438	NPC474170
Intermediate Similarity	0.7436	NPC53884
Intermediate Similarity	0.7436	NPC59522
Intermediate Similarity	0.7436	NPC258671
Intermediate Similarity	0.7436	NPC470216
Intermediate Similarity	0.7434	NPC268081
Intermediate Similarity	0.7434	NPC471069
Intermediate Similarity	0.7434	NPC471068
Intermediate Similarity	0.7434	NPC161196
Intermediate Similarity	0.7432	NPC109778
Intermediate Similarity	0.7431	NPC474691
Intermediate Similarity	0.7423	NPC117478
Intermediate Similarity	0.7421	NPC473091
Intermediate Similarity	0.7417	NPC88065
Intermediate Similarity	0.7417	NPC95485
Intermediate Similarity	0.7417	NPC89504
Intermediate Similarity	0.7417	NPC66705
Intermediate Similarity	0.7417	NPC303217
Intermediate Similarity	0.7415	NPC2401
Intermediate Similarity	0.7415	NPC125887
Intermediate Similarity	0.7407	NPC473241
Intermediate Similarity	0.7405	NPC476182
Intermediate Similarity	0.7405	NPC176869
Intermediate Similarity	0.7405	NPC66991
Intermediate Similarity	0.7405	NPC282335
Intermediate Similarity	0.7405	NPC211466
Intermediate Similarity	0.7405	NPC40086
Intermediate Similarity	0.7405	NPC299923
Intermediate Similarity	0.7405	NPC218300
Intermediate Similarity	0.7405	NPC117463
Intermediate Similarity	0.7405	NPC122828
Intermediate Similarity	0.7405	NPC44721
Intermediate Similarity	0.7405	NPC3779
Intermediate Similarity	0.7403	NPC326065
Intermediate Similarity	0.7403	NPC80098
Intermediate Similarity	0.7403	NPC79908
Intermediate Similarity	0.74	NPC473655
Intermediate Similarity	0.74	NPC19719
Intermediate Similarity	0.74	NPC477281
Intermediate Similarity	0.74	NPC477280
Intermediate Similarity	0.74	NPC101294
Intermediate Similarity	0.74	NPC66158
Intermediate Similarity	0.7397	NPC110211
Intermediate Similarity	0.7397	NPC237868
Intermediate Similarity	0.7397	NPC204579
Intermediate Similarity	0.7394	NPC112418
Intermediate Similarity	0.7394	NPC309335
Intermediate Similarity	0.7394	NPC296540
Intermediate Similarity	0.7391	NPC35567
Intermediate Similarity	0.7391	NPC137813
Intermediate Similarity	0.7391	NPC171651
Intermediate Similarity	0.7391	NPC243171
Intermediate Similarity	0.7391	NPC60211
Intermediate Similarity	0.7389	NPC469953
Intermediate Similarity	0.7389	NPC471590
Intermediate Similarity	0.7389	NPC209040
Intermediate Similarity	0.7386	NPC471071
Intermediate Similarity	0.7386	NPC471072
Intermediate Similarity	0.7386	NPC471070
Intermediate Similarity	0.7386	NPC188879
Intermediate Similarity	0.7383	NPC125153
Intermediate Similarity	0.7383	NPC108553
Intermediate Similarity	0.7378	NPC104677
Intermediate Similarity	0.7375	NPC61258
Intermediate Similarity	0.7375	NPC472421
Intermediate Similarity	0.7375	NPC180351
Intermediate Similarity	0.7375	NPC177839
Intermediate Similarity	0.7375	NPC267117
Intermediate Similarity	0.7372	NPC471028
Intermediate Similarity	0.7372	NPC57879
Intermediate Similarity	0.7372	NPC160378
Intermediate Similarity	0.7365	NPC211120
Intermediate Similarity	0.7365	NPC939
Intermediate Similarity	0.7361	NPC151237
Intermediate Similarity	0.7361	NPC475692
Intermediate Similarity	0.7358	NPC472839
Intermediate Similarity	0.7357	NPC19290
Intermediate Similarity	0.7355	NPC188243
Intermediate Similarity	0.7355	NPC6407
Intermediate Similarity	0.7355	NPC110228
Intermediate Similarity	0.7355	NPC171094
Intermediate Similarity	0.7355	NPC470856

Drug Structure

NPD3887 OpenBabel08211704332D 25 26 0 0 0 0 0 0 0 0999 V2000 4.3301 1.5000 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 1.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 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 2.5981 0.5000 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 -6.0622 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 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 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 14 2 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000270
DrugBank	DB01039
ChEMBL	CHEMBL672
IUPHAR/BPS	7186
PharmaGKB	PA449594
KEGG Drug	D00565
PubChem CID	3339
ChEBI	5001
CAS Number	49562-28-9

Drug Properties

Molecular Weight	360.11
ALogP	0.8816
MLogP	3.11
XLogP	5.285
HDA	3
HBD	0
Rotatable Bonds	12
TPSA	52.6
RO5 Violation	1