NPASS drugs

Drug Information

Drug ID:	NPD3782
Drug Name:	cetefloxacin
Molecular Formula:	C20H16F3N3O3
Canonical SMILES:	Fc1ccc(c(c1)F)n1cc(C(=O)O)c(=O)c2c1cc(c(c2)F)N1C[C@H]([C@@H]1C)N
Standard InCHI:	InChI=1S/C20H16F3N3O3/c1-9-15(24)8-25(9)18-6-17-11(5-14(18)23)19(27)12(20(28)29)7-26(17)16-3-2-10(21)4-13(16)22/h2-7,9,15H,8,24H2,1H3,(H,28,29)/t9-,15+/m0/s1
Standard InCHIKey:	LTDOHCZUKCZDEQ-BJOHPYRUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3782

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	210
0.1-0.2	1402
0.2-0.3	6898
0.3-0.4	11422
0.4-0.5	8594
0.5-0.6	1984
0.6-0.7	356
0.7-0.8	21
0.8-0.85	1
0.85-0.9	0
0.9-0.95	2
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	0.9321	NPC318183
High Similarity	0.9085	NPC292265
Intermediate Similarity	0.8249	NPC316141
Intermediate Similarity	0.7446	NPC470317
Intermediate Similarity	0.7345	NPC293458
Intermediate Similarity	0.733	NPC36495
Intermediate Similarity	0.724	NPC202812
Intermediate Similarity	0.7236	NPC330683
Intermediate Similarity	0.7236	NPC329567
Intermediate Similarity	0.7211	NPC313293
Intermediate Similarity	0.7175	NPC123241
Intermediate Similarity	0.7143	NPC472118
Intermediate Similarity	0.7134	NPC314098
Intermediate Similarity	0.7126	NPC144691
Intermediate Similarity	0.7108	NPC253476
Intermediate Similarity	0.7107	NPC257490
Intermediate Similarity	0.7095	NPC27904
Intermediate Similarity	0.7059	NPC471164
Intermediate Similarity	0.7037	NPC470343
Intermediate Similarity	0.7037	NPC472244
Intermediate Similarity	0.7037	NPC97584
Intermediate Similarity	0.7018	NPC472241
Intermediate Similarity	0.7017	NPC189116
Intermediate Similarity	0.7	NPC472243
Remote Similarity	0.6995	NPC224970
Remote Similarity	0.6995	NPC167724
Remote Similarity	0.6995	NPC223595
Remote Similarity	0.6983	NPC61013
Remote Similarity	0.6981	NPC291962
Remote Similarity	0.6981	NPC177684
Remote Similarity	0.697	NPC194562
Remote Similarity	0.6959	NPC43477
Remote Similarity	0.6951	NPC72473
Remote Similarity	0.6951	NPC58827
Remote Similarity	0.6951	NPC307437
Remote Similarity	0.6947	NPC471742
Remote Similarity	0.6944	NPC193410
Remote Similarity	0.6937	NPC112373
Remote Similarity	0.6937	NPC161956
Remote Similarity	0.6937	NPC258531
Remote Similarity	0.6937	NPC279385
Remote Similarity	0.6937	NPC179605
Remote Similarity	0.6923	NPC204867
Remote Similarity	0.6906	NPC248117
Remote Similarity	0.6901	NPC242933
Remote Similarity	0.6897	NPC472242
Remote Similarity	0.6894	NPC103292
Remote Similarity	0.6875	NPC226143
Remote Similarity	0.6867	NPC472245
Remote Similarity	0.6862	NPC14849
Remote Similarity	0.6857	NPC478039
Remote Similarity	0.6839	NPC473815
Remote Similarity	0.6826	NPC316746
Remote Similarity	0.6825	NPC218594
Remote Similarity	0.6825	NPC99043
Remote Similarity	0.6823	NPC52262
Remote Similarity	0.6809	NPC475607
Remote Similarity	0.6809	NPC471743
Remote Similarity	0.6793	NPC471130
Remote Similarity	0.678	NPC300596
Remote Similarity	0.678	NPC237649
Remote Similarity	0.6772	NPC474081
Remote Similarity	0.6772	NPC186669
Remote Similarity	0.6769	NPC5630
Remote Similarity	0.6766	NPC314431
Remote Similarity	0.6755	NPC475594
Remote Similarity	0.6755	NPC328611
Remote Similarity	0.6748	NPC268534
Remote Similarity	0.6748	NPC39818
Remote Similarity	0.6743	NPC314186
Remote Similarity	0.6739	NPC113056
Remote Similarity	0.6739	NPC138293
Remote Similarity	0.6737	NPC147298
Remote Similarity	0.6737	NPC182057
Remote Similarity	0.6737	NPC131450
Remote Similarity	0.6735	NPC203628
Remote Similarity	0.6721	NPC474058
Remote Similarity	0.6707	NPC150863
Remote Similarity	0.6706	NPC316104
Remote Similarity	0.6706	NPC162417
Remote Similarity	0.6704	NPC314223
Remote Similarity	0.6685	NPC99632
Remote Similarity	0.6685	NPC88970
Remote Similarity	0.6685	NPC282339
Remote Similarity	0.6684	NPC285923
Remote Similarity	0.6683	NPC303214
Remote Similarity	0.6667	NPC469726
Remote Similarity	0.6667	NPC329338
Remote Similarity	0.6667	NPC173295
Remote Similarity	0.6667	NPC182131
Remote Similarity	0.6667	NPC280807
Remote Similarity	0.6667	NPC285381
Remote Similarity	0.6667	NPC214960
Remote Similarity	0.6667	NPC2823
Remote Similarity	0.6667	NPC279527
Remote Similarity	0.6667	NPC470548
Remote Similarity	0.6649	NPC475761
Remote Similarity	0.6649	NPC474041
Remote Similarity	0.6648	NPC136002
Remote Similarity	0.6632	NPC203202
Remote Similarity	0.6632	NPC264482
Remote Similarity	0.6611	NPC154602
Remote Similarity	0.6607	NPC209389
Remote Similarity	0.6601	NPC471944
Remote Similarity	0.6595	NPC476231
Remote Similarity	0.6595	NPC472117
Remote Similarity	0.6579	NPC248862
Remote Similarity	0.6578	NPC472115
Remote Similarity	0.6578	NPC472114
Remote Similarity	0.6576	NPC154478
Remote Similarity	0.6571	NPC471574
Remote Similarity	0.657	NPC300299
Remote Similarity	0.6562	NPC6974
Remote Similarity	0.6557	NPC84317
Remote Similarity	0.6553	NPC225400
Remote Similarity	0.6552	NPC319645
Remote Similarity	0.6528	NPC298320
Remote Similarity	0.6528	NPC475685
Remote Similarity	0.6524	NPC150323
Remote Similarity	0.6522	NPC471155
Remote Similarity	0.6522	NPC470786
Remote Similarity	0.6522	NPC472538
Remote Similarity	0.652	NPC232600
Remote Similarity	0.6502	NPC106118
Remote Similarity	0.6497	NPC14994
Remote Similarity	0.649	NPC285192
Remote Similarity	0.649	NPC270241
Remote Similarity	0.6488	NPC322433
Remote Similarity	0.6477	NPC316202
Remote Similarity	0.6477	NPC475094
Remote Similarity	0.6474	NPC355
Remote Similarity	0.6471	NPC477432
Remote Similarity	0.6468	NPC220151
Remote Similarity	0.6468	NPC19692
Remote Similarity	0.6467	NPC192533
Remote Similarity	0.6465	NPC316405
Remote Similarity	0.6462	NPC159963
Remote Similarity	0.6461	NPC130797
Remote Similarity	0.6458	NPC476441
Remote Similarity	0.6457	NPC83214
Remote Similarity	0.6455	NPC470971
Remote Similarity	0.6452	NPC472102
Remote Similarity	0.6452	NPC309531
Remote Similarity	0.6452	NPC225319
Remote Similarity	0.6448	NPC478076
Remote Similarity	0.6436	NPC472539
Remote Similarity	0.6436	NPC472540
Remote Similarity	0.6436	NPC470787
Remote Similarity	0.6436	NPC299582
Remote Similarity	0.6429	NPC205946
Remote Similarity	0.6424	NPC130931
Remote Similarity	0.6422	NPC115588
Remote Similarity	0.6417	NPC199737
Remote Similarity	0.6404	NPC472542
Remote Similarity	0.6404	NPC472541
Remote Similarity	0.64	NPC22476
Remote Similarity	0.6382	NPC175474
Remote Similarity	0.6364	NPC478075
Remote Similarity	0.6364	NPC93653
Remote Similarity	0.6364	NPC150308
Remote Similarity	0.6355	NPC472293
Remote Similarity	0.6355	NPC472116
Remote Similarity	0.6354	NPC177261
Remote Similarity	0.6346	NPC314648
Remote Similarity	0.633	NPC472121
Remote Similarity	0.6328	NPC207554
Remote Similarity	0.6327	NPC151171
Remote Similarity	0.6324	NPC471199
Remote Similarity	0.6318	NPC1820
Remote Similarity	0.6316	NPC122235
Remote Similarity	0.6313	NPC314287
Remote Similarity	0.6313	NPC478040
Remote Similarity	0.6307	NPC287358
Remote Similarity	0.6307	NPC122553
Remote Similarity	0.6304	NPC117032
Remote Similarity	0.6304	NPC122106
Remote Similarity	0.6298	NPC295548
Remote Similarity	0.6294	NPC243058
Remote Similarity	0.6293	NPC132874
Remote Similarity	0.6293	NPC265642
Remote Similarity	0.6293	NPC138615
Remote Similarity	0.6293	NPC218733
Remote Similarity	0.6292	NPC301760
Remote Similarity	0.6291	NPC6865
Remote Similarity	0.6291	NPC153980
Remote Similarity	0.6287	NPC472292
Remote Similarity	0.6275	NPC97100
Remote Similarity	0.6275	NPC473375
Remote Similarity	0.627	NPC295021
Remote Similarity	0.6269	NPC83111
Remote Similarity	0.6269	NPC471196
Remote Similarity	0.6269	NPC476425
Remote Similarity	0.6269	NPC471195
Remote Similarity	0.6268	NPC87714
Remote Similarity	0.6268	NPC313112
Remote Similarity	0.6268	NPC301292
Remote Similarity	0.6263	NPC52059
Remote Similarity	0.6263	NPC470069
Remote Similarity	0.6263	NPC203635
Remote Similarity	0.6262	NPC471741

Drug Structure

NPD3782 OpenBabel08211704332D 32 35 0 0 1 0 0 0 0 0999 V2000 -0.7071 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8296 -0.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 3.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1225 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 3.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6049 0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 4.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 -1.9671 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2779 1.3789 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 2.9319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 1.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 4.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4674 4.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 5.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -0.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -1.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 5.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 16 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 11 2 0 0 0 0 5 14 1 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 12 2 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 25 1 0 0 0 0 9 1 1 6 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 1 0 0 0 16 26 1 0 0 0 0 17 26 1 0 0 0 0 18 25 1 0 0 0 0 19 27 2 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000770
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	403.11
ALogP	-0.0747
MLogP	2.67
XLogP	3.802
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	86.87
RO5 Violation	0