NPASS drugs

Drug Information

Drug ID:	NPD7095
Drug Name:	Clinofibrate
Molecular Formula:	C28H36O6
Canonical SMILES:	CCC(C(=O)O)(Oc1ccc(cc1)C1(CCCCC1)c1cccc(c1)OC(C(=O)O)(CC)C)C
Standard InCHI:	InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-15-13-20(14-16-22)28(17-8-7-9-18-28)21-11-10-12-23(19-21)34-27(4,6-2)25(31)32/h10-16,19H,5-9,17-18H2,1-4H3,(H,29,30)(H,31,32)
Standard InCHIKey:	OGGAHXJZRRGBTK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD7095

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	207
0.1-0.2	1019
0.2-0.3	1800
0.3-0.4	4664
0.4-0.5	8818
0.5-0.6	2798
0.6-0.7	8577
0.7-0.8	2979
0.8-0.85	28
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	0.832	NPC51345
Intermediate Similarity	0.8209	NPC241354
Intermediate Similarity	0.8201	NPC265335
Intermediate Similarity	0.8201	NPC76032
Intermediate Similarity	0.8201	NPC132723
Intermediate Similarity	0.8175	NPC473054
Intermediate Similarity	0.8168	NPC470887
Intermediate Similarity	0.8148	NPC475102
Intermediate Similarity	0.8148	NPC249425
Intermediate Similarity	0.8143	NPC79372
Intermediate Similarity	0.8134	NPC176590
Intermediate Similarity	0.8134	NPC226661
Intermediate Similarity	0.8062	NPC163036
Intermediate Similarity	0.8062	NPC234956
Intermediate Similarity	0.8058	NPC120852
Intermediate Similarity	0.8045	NPC3221
Intermediate Similarity	0.8043	NPC300776
Intermediate Similarity	0.8043	NPC68779
Intermediate Similarity	0.8043	NPC176814
Intermediate Similarity	0.8043	NPC5310
Intermediate Similarity	0.8043	NPC4982
Intermediate Similarity	0.8042	NPC160378
Intermediate Similarity	0.803	NPC14141
Intermediate Similarity	0.8028	NPC253722
Intermediate Similarity	0.8028	NPC253481
Intermediate Similarity	0.8028	NPC31751
Intermediate Similarity	0.8	NPC281780
Intermediate Similarity	0.8	NPC110313
Intermediate Similarity	0.7985	NPC17837
Intermediate Similarity	0.7985	NPC304630
Intermediate Similarity	0.7985	NPC213552
Intermediate Similarity	0.7985	NPC128321
Intermediate Similarity	0.7985	NPC120225
Intermediate Similarity	0.797	NPC474237
Intermediate Similarity	0.797	NPC140521
Intermediate Similarity	0.7958	NPC29599
Intermediate Similarity	0.7943	NPC284409
Intermediate Similarity	0.7941	NPC83062
Intermediate Similarity	0.7926	NPC223807
Intermediate Similarity	0.7923	NPC264976
Intermediate Similarity	0.7917	NPC471876
Intermediate Similarity	0.7917	NPC304956
Intermediate Similarity	0.7917	NPC474599
Intermediate Similarity	0.791	NPC289459
Intermediate Similarity	0.791	NPC249836
Intermediate Similarity	0.791	NPC280767
Intermediate Similarity	0.791	NPC53305
Intermediate Similarity	0.791	NPC257589
Intermediate Similarity	0.7907	NPC86947
Intermediate Similarity	0.7895	NPC279379
Intermediate Similarity	0.7887	NPC288452
Intermediate Similarity	0.7887	NPC289690
Intermediate Similarity	0.7887	NPC106055
Intermediate Similarity	0.7887	NPC110699
Intermediate Similarity	0.7868	NPC217431
Intermediate Similarity	0.7863	NPC242885
Intermediate Similarity	0.7863	NPC56214
Intermediate Similarity	0.7863	NPC95614
Intermediate Similarity	0.7863	NPC227217
Intermediate Similarity	0.7863	NPC117780
Intermediate Similarity	0.7863	NPC165133
Intermediate Similarity	0.7863	NPC232316
Intermediate Similarity	0.7862	NPC53884
Intermediate Similarity	0.7862	NPC258671
Intermediate Similarity	0.7857	NPC113295
Intermediate Similarity	0.7852	NPC127937
Intermediate Similarity	0.7852	NPC134431
Intermediate Similarity	0.7852	NPC92207
Intermediate Similarity	0.7852	NPC156854
Intermediate Similarity	0.7846	NPC470626
Intermediate Similarity	0.7846	NPC474040
Intermediate Similarity	0.7846	NPC159916
Intermediate Similarity	0.7846	NPC205502
Intermediate Similarity	0.7836	NPC89630
Intermediate Similarity	0.7836	NPC265413
Intermediate Similarity	0.7836	NPC246704
Intermediate Similarity	0.7836	NPC10154
Intermediate Similarity	0.7836	NPC78446
Intermediate Similarity	0.7836	NPC60517
Intermediate Similarity	0.7836	NPC146886
Intermediate Similarity	0.7836	NPC20443
Intermediate Similarity	0.7826	NPC258073
Intermediate Similarity	0.7823	NPC95990
Intermediate Similarity	0.782	NPC473464
Intermediate Similarity	0.782	NPC476332
Intermediate Similarity	0.782	NPC71090
Intermediate Similarity	0.7805	NPC473393
Intermediate Similarity	0.7801	NPC90431
Intermediate Similarity	0.7801	NPC471719
Intermediate Similarity	0.7801	NPC471988
Intermediate Similarity	0.7801	NPC474610
Intermediate Similarity	0.7794	NPC95034
Intermediate Similarity	0.7794	NPC142087
Intermediate Similarity	0.7794	NPC473993
Intermediate Similarity	0.7793	NPC224884
Intermediate Similarity	0.7793	NPC209085
Intermediate Similarity	0.7786	NPC310338
Intermediate Similarity	0.7786	NPC281298
Intermediate Similarity	0.7786	NPC474320
Intermediate Similarity	0.7786	NPC67247
Intermediate Similarity	0.7785	NPC300329
Intermediate Similarity	0.7778	NPC137416
Intermediate Similarity	0.7778	NPC29008
Intermediate Similarity	0.7778	NPC472410
Intermediate Similarity	0.7778	NPC228771
Intermediate Similarity	0.7778	NPC170749
Intermediate Similarity	0.7778	NPC266705
Intermediate Similarity	0.777	NPC239302
Intermediate Similarity	0.777	NPC113790
Intermediate Similarity	0.7769	NPC293619
Intermediate Similarity	0.7763	NPC163635
Intermediate Similarity	0.7762	NPC198038
Intermediate Similarity	0.7762	NPC234568
Intermediate Similarity	0.7761	NPC31344
Intermediate Similarity	0.7761	NPC21238
Intermediate Similarity	0.7761	NPC320287
Intermediate Similarity	0.7761	NPC473942
Intermediate Similarity	0.7761	NPC317769
Intermediate Similarity	0.776	NPC75440
Intermediate Similarity	0.7755	NPC299090
Intermediate Similarity	0.7755	NPC283081
Intermediate Similarity	0.7755	NPC143892
Intermediate Similarity	0.7755	NPC221383
Intermediate Similarity	0.7754	NPC172673
Intermediate Similarity	0.7752	NPC47194
Intermediate Similarity	0.7752	NPC296526
Intermediate Similarity	0.7746	NPC126206
Intermediate Similarity	0.7744	NPC290451
Intermediate Similarity	0.7744	NPC177291
Intermediate Similarity	0.7744	NPC160380
Intermediate Similarity	0.7744	NPC38996
Intermediate Similarity	0.7744	NPC194416
Intermediate Similarity	0.7744	NPC127389
Intermediate Similarity	0.774	NPC19862
Intermediate Similarity	0.774	NPC280717
Intermediate Similarity	0.774	NPC307205
Intermediate Similarity	0.774	NPC235195
Intermediate Similarity	0.774	NPC271607
Intermediate Similarity	0.7737	NPC47288
Intermediate Similarity	0.7737	NPC478215
Intermediate Similarity	0.7734	NPC303522
Intermediate Similarity	0.7734	NPC165106
Intermediate Similarity	0.7734	NPC109241
Intermediate Similarity	0.773	NPC93783
Intermediate Similarity	0.7721	NPC303680
Intermediate Similarity	0.7721	NPC276014
Intermediate Similarity	0.7721	NPC84076
Intermediate Similarity	0.7721	NPC90128
Intermediate Similarity	0.7718	NPC221091
Intermediate Similarity	0.7718	NPC229882
Intermediate Similarity	0.7718	NPC259576
Intermediate Similarity	0.7718	NPC158635
Intermediate Similarity	0.771	NPC277460
Intermediate Similarity	0.771	NPC474214
Intermediate Similarity	0.7708	NPC282291
Intermediate Similarity	0.7708	NPC166137
Intermediate Similarity	0.7708	NPC100675
Intermediate Similarity	0.7704	NPC114901
Intermediate Similarity	0.7704	NPC109822
Intermediate Similarity	0.7704	NPC48990
Intermediate Similarity	0.7704	NPC111088
Intermediate Similarity	0.7704	NPC248557
Intermediate Similarity	0.7704	NPC94276
Intermediate Similarity	0.7704	NPC293701
Intermediate Similarity	0.7697	NPC38699
Intermediate Similarity	0.7692	NPC81067
Intermediate Similarity	0.7692	NPC9341
Intermediate Similarity	0.7692	NPC327694
Intermediate Similarity	0.7687	NPC85488
Intermediate Similarity	0.7687	NPC302211
Intermediate Similarity	0.7687	NPC188997
Intermediate Similarity	0.7681	NPC210655
Intermediate Similarity	0.7681	NPC304622
Intermediate Similarity	0.7676	NPC77861
Intermediate Similarity	0.7676	NPC471665
Intermediate Similarity	0.7676	NPC471664
Intermediate Similarity	0.7669	NPC471877
Intermediate Similarity	0.7669	NPC207613
Intermediate Similarity	0.7667	NPC118033
Intermediate Similarity	0.7667	NPC119252
Intermediate Similarity	0.7664	NPC151167
Intermediate Similarity	0.7664	NPC470699
Intermediate Similarity	0.7664	NPC276466
Intermediate Similarity	0.7664	NPC5018
Intermediate Similarity	0.7664	NPC123228
Intermediate Similarity	0.7664	NPC123722
Intermediate Similarity	0.7662	NPC469654
Intermediate Similarity	0.7661	NPC473855
Intermediate Similarity	0.766	NPC309744
Intermediate Similarity	0.766	NPC213122
Intermediate Similarity	0.766	NPC141023
Intermediate Similarity	0.7656	NPC280760
Intermediate Similarity	0.7655	NPC67467
Intermediate Similarity	0.7655	NPC131971
Intermediate Similarity	0.7652	NPC37858
Intermediate Similarity	0.7652	NPC471449
Intermediate Similarity	0.7652	NPC42657
Intermediate Similarity	0.7651	NPC292206
Intermediate Similarity	0.7647	NPC28476
Intermediate Similarity	0.7647	NPC9067

Drug Structure

NPD7095 OpenBabel08211711362D 36 38 0 0 1 0 0 0 0 0999 V2000 -6.2209 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7386 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5138 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 -3.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -3.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -3.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 -0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6513 -1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -0.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 -0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -2.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -2.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6854 -1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 -1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 0.3645 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 -6.0315 1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 2.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7726 0.8128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0544 1.3741 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9783 -1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3244 2.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9974 2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3197 2.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 3.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8067 1.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 0.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2562 3.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 2.9608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 21 1 0 0 0 0 12 23 2 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 17 28 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 28 1 0 0 0 0 21 28 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 26 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 30 35 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09006
ChEMBL	CHEMBL1897738
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01300
PubChem CID
ChEBI	31412
CAS Number	30299-08-2

Drug Properties

Molecular Weight	468.25
ALogP	-2.061
MLogP	3.88
XLogP	8.096
HDA	4
HBD	2
Rotatable Bonds	16
TPSA	93.06
RO5 Violation	1