NPASS drugs

Drug Information

Drug ID:	NPD2506
Drug Name:	Pefloxacin
Molecular Formula:	C17H20FN3O3
Canonical SMILES:	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F
Standard InCHI:	InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)
Standard InCHIKey:	FHFYDNQZQSQIAI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2506

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	179
0.1-0.2	1253
0.2-0.3	5682
0.3-0.4	12062
0.4-0.5	9526
0.5-0.6	1819
0.6-0.7	331
0.7-0.8	35
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	1

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	0.9545	NPC318183
High Similarity	0.9419	NPC292265
Intermediate Similarity	0.8294	NPC316141
Intermediate Similarity	0.7796	NPC330683
Intermediate Similarity	0.7796	NPC329567
Intermediate Similarity	0.7468	NPC314098
Intermediate Similarity	0.744	NPC36495
Intermediate Similarity	0.7396	NPC27904
Intermediate Similarity	0.7368	NPC470343
Intermediate Similarity	0.7368	NPC472244
Intermediate Similarity	0.736	NPC470317
Intermediate Similarity	0.7315	NPC177684
Intermediate Similarity	0.7315	NPC291962
Intermediate Similarity	0.7267	NPC161956
Intermediate Similarity	0.7267	NPC112373
Intermediate Similarity	0.7267	NPC258531
Intermediate Similarity	0.7251	NPC293458
Intermediate Similarity	0.7241	NPC472118
Intermediate Similarity	0.7229	NPC144691
Intermediate Similarity	0.7219	NPC257490
Intermediate Similarity	0.7134	NPC316746
Intermediate Similarity	0.712	NPC313293
Intermediate Similarity	0.711	NPC204867
Intermediate Similarity	0.7099	NPC472243
Intermediate Similarity	0.7093	NPC474058
Intermediate Similarity	0.7086	NPC223595
Intermediate Similarity	0.7086	NPC224970
Intermediate Similarity	0.7086	NPC167724
Intermediate Similarity	0.7076	NPC123241
Intermediate Similarity	0.7076	NPC61013
Intermediate Similarity	0.707	NPC314431
Intermediate Similarity	0.7059	NPC39818
Intermediate Similarity	0.7048	NPC478039
Intermediate Similarity	0.7035	NPC193410
Intermediate Similarity	0.7033	NPC285923
Intermediate Similarity	0.703	NPC314186
Intermediate Similarity	0.7006	NPC150863
Intermediate Similarity	0.7	NPC253476
Remote Similarity	0.6994	NPC248117
Remote Similarity	0.6982	NPC154602
Remote Similarity	0.6974	NPC226143
Remote Similarity	0.6968	NPC202812
Remote Similarity	0.6962	NPC280807
Remote Similarity	0.6962	NPC472245
Remote Similarity	0.6962	NPC194562
Remote Similarity	0.6954	NPC472117
Remote Similarity	0.6951	NPC471164
Remote Similarity	0.694	NPC97584
Remote Similarity	0.6932	NPC472115
Remote Similarity	0.6932	NPC472114
Remote Similarity	0.6928	NPC279385
Remote Similarity	0.6928	NPC179605
Remote Similarity	0.6927	NPC470548
Remote Similarity	0.6919	NPC473815
Remote Similarity	0.6909	NPC472241
Remote Similarity	0.6906	NPC218594
Remote Similarity	0.6906	NPC99043
Remote Similarity	0.689	NPC242933
Remote Similarity	0.6889	NPC475607
Remote Similarity	0.6883	NPC103292
Remote Similarity	0.6851	NPC474081
Remote Similarity	0.6848	NPC471742
Remote Similarity	0.6848	NPC43477
Remote Similarity	0.6842	NPC285381
Remote Similarity	0.6833	NPC475594
Remote Similarity	0.6802	NPC478076
Remote Similarity	0.6796	NPC471743
Remote Similarity	0.6796	NPC476441
Remote Similarity	0.6786	NPC472242
Remote Similarity	0.678	NPC471130
Remote Similarity	0.6761	NPC88970
Remote Similarity	0.674	NPC469726
Remote Similarity	0.674	NPC329338
Remote Similarity	0.673	NPC307437
Remote Similarity	0.673	NPC58827
Remote Similarity	0.673	NPC72473
Remote Similarity	0.6723	NPC113056
Remote Similarity	0.6723	NPC138293
Remote Similarity	0.6721	NPC475761
Remote Similarity	0.6721	NPC474041
Remote Similarity	0.6709	NPC205946
Remote Similarity	0.6705	NPC225319
Remote Similarity	0.6703	NPC203202
Remote Similarity	0.6703	NPC264482
Remote Similarity	0.6685	NPC298320
Remote Similarity	0.6667	NPC282339
Remote Similarity	0.6667	NPC5630
Remote Similarity	0.6667	NPC186669
Remote Similarity	0.6667	NPC14849
Remote Similarity	0.6667	NPC476231
Remote Similarity	0.6667	NPC99632
Remote Similarity	0.6648	NPC279527
Remote Similarity	0.6648	NPC214960
Remote Similarity	0.6647	NPC471574
Remote Similarity	0.6646	NPC300299
Remote Similarity	0.6632	NPC203628
Remote Similarity	0.6631	NPC52262
Remote Similarity	0.663	NPC6974
Remote Similarity	0.6629	NPC189116
Remote Similarity	0.6624	NPC268534
Remote Similarity	0.6595	NPC475685
Remote Similarity	0.6593	NPC476425
Remote Similarity	0.6592	NPC470069
Remote Similarity	0.6592	NPC52059
Remote Similarity	0.6591	NPC211525
Remote Similarity	0.6591	NPC153694
Remote Similarity	0.6591	NPC113946
Remote Similarity	0.659	NPC243756
Remote Similarity	0.658	NPC472540
Remote Similarity	0.658	NPC303214
Remote Similarity	0.658	NPC470787
Remote Similarity	0.658	NPC472539
Remote Similarity	0.6573	NPC253667
Remote Similarity	0.6573	NPC35510
Remote Similarity	0.657	NPC300596
Remote Similarity	0.657	NPC237649
Remote Similarity	0.6568	NPC478040
Remote Similarity	0.6561	NPC14994
Remote Similarity	0.6557	NPC328611
Remote Similarity	0.6556	NPC182131
Remote Similarity	0.6554	NPC154478
Remote Similarity	0.6546	NPC472541
Remote Similarity	0.6546	NPC472542
Remote Similarity	0.6545	NPC173295
Remote Similarity	0.6541	NPC131450
Remote Similarity	0.6541	NPC147298
Remote Similarity	0.6541	NPC182057
Remote Similarity	0.6534	NPC84317
Remote Similarity	0.6529	NPC136002
Remote Similarity	0.6527	NPC319645
Remote Similarity	0.6527	NPC83214
Remote Similarity	0.6524	NPC159963
Remote Similarity	0.65	NPC299582
Remote Similarity	0.6497	NPC150323
Remote Similarity	0.6495	NPC472116
Remote Similarity	0.6494	NPC314223
Remote Similarity	0.6488	NPC315051
Remote Similarity	0.6485	NPC316104
Remote Similarity	0.6485	NPC162417
Remote Similarity	0.6482	NPC314648
Remote Similarity	0.648	NPC472120
Remote Similarity	0.648	NPC199737
Remote Similarity	0.648	NPC472101
Remote Similarity	0.6477	NPC473297
Remote Similarity	0.6471	NPC476428
Remote Similarity	0.6471	NPC57051
Remote Similarity	0.6471	NPC308197
Remote Similarity	0.6467	NPC122553
Remote Similarity	0.6461	NPC243673
Remote Similarity	0.6461	NPC310403
Remote Similarity	0.6461	NPC97380
Remote Similarity	0.6461	NPC63210
Remote Similarity	0.6461	NPC263709
Remote Similarity	0.6461	NPC148468
Remote Similarity	0.6457	NPC122106
Remote Similarity	0.6448	NPC355
Remote Similarity	0.6442	NPC477432
Remote Similarity	0.6436	NPC243058
Remote Similarity	0.6433	NPC130797
Remote Similarity	0.6429	NPC132874
Remote Similarity	0.6429	NPC138615
Remote Similarity	0.6429	NPC470971
Remote Similarity	0.6429	NPC265642
Remote Similarity	0.6429	NPC218733
Remote Similarity	0.6425	NPC93653
Remote Similarity	0.6425	NPC309531
Remote Similarity	0.6425	NPC472102
Remote Similarity	0.6421	NPC150308
Remote Similarity	0.6414	NPC232600
Remote Similarity	0.6413	NPC181138
Remote Similarity	0.6413	NPC210415
Remote Similarity	0.6413	NPC276993
Remote Similarity	0.6413	NPC298851
Remote Similarity	0.6413	NPC293255
Remote Similarity	0.6413	NPC21752
Remote Similarity	0.6409	NPC471124
Remote Similarity	0.6409	NPC472106
Remote Similarity	0.6402	NPC203635
Remote Similarity	0.6392	NPC130931
Remote Similarity	0.6391	NPC130251
Remote Similarity	0.6391	NPC207554
Remote Similarity	0.638	NPC209389
Remote Similarity	0.6379	NPC242000
Remote Similarity	0.6378	NPC248862
Remote Similarity	0.6374	NPC278887
Remote Similarity	0.6373	NPC1820
Remote Similarity	0.6369	NPC471122
Remote Similarity	0.6368	NPC314855
Remote Similarity	0.6368	NPC313796
Remote Similarity	0.6368	NPC313345
Remote Similarity	0.6368	NPC315638
Remote Similarity	0.6364	NPC475094
Remote Similarity	0.6364	NPC117032
Remote Similarity	0.6359	NPC220151
Remote Similarity	0.6359	NPC221687
Remote Similarity	0.6359	NPC19692
Remote Similarity	0.6358	NPC322433
Remote Similarity	0.6354	NPC313757
Remote Similarity	0.6354	NPC316405
Remote Similarity	0.6353	NPC470301

Drug Structure

NPD2506 OpenBabel08211702172D 25 27 0 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 -4.3301 1.5000 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 -3.4641 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 -1.7321 -2.0000 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 -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 0.8660 -1.5000 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 -0.8660 -0.5000 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 0.0000 -2.0000 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 -3.4641 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 N 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 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001001
DrugBank	DB00487
ChEMBL	CHEMBL267648
IUPHAR/BPS
PharmaGKB	PA164742856
KEGG Drug	D02306
PubChem CID	51081
ChEBI	50199
CAS Number	70458-92-3

Drug Properties

Molecular Weight	333.15
ALogP	0.2683
MLogP	2.56
XLogP	2.107
HDA	6
HBD	1
Rotatable Bonds	7
TPSA	64.09
RO5 Violation	0