NPASS drugs

Drug Information

Drug ID:	NPD2454
Drug Name:	Lomefloxacin Hydrochloride
Molecular Formula:	C17H19F2N3O3.ClH
Canonical SMILES:	CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F.Cl
Standard InCHI:	InChI=1S/C17H19F2N3O3.ClH/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);1H
Standard InCHIKey:	KXEBLAPZMOQCKO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2454

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	180
0.1-0.2	1300
0.2-0.3	6613
0.3-0.4	12490
0.4-0.5	8153
0.5-0.6	1810
0.6-0.7	321
0.7-0.8	20
0.8-0.85	0
0.85-0.9	1
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	0.9615	NPC292265
High Similarity	0.9125	NPC318183
High Similarity	0.8588	NPC316141
Intermediate Similarity	0.7684	NPC329567
Intermediate Similarity	0.7684	NPC330683
Intermediate Similarity	0.7529	NPC36495
Intermediate Similarity	0.7348	NPC470317
Intermediate Similarity	0.7341	NPC293458
Intermediate Similarity	0.733	NPC472118
Intermediate Similarity	0.7175	NPC167724
Intermediate Similarity	0.7175	NPC224970
Intermediate Similarity	0.7175	NPC223595
Intermediate Similarity	0.7168	NPC61013
Intermediate Similarity	0.7168	NPC123241
Intermediate Similarity	0.7126	NPC193410
Intermediate Similarity	0.7112	NPC313293
Intermediate Similarity	0.7099	NPC253476
Intermediate Similarity	0.7086	NPC248117
Intermediate Similarity	0.7053	NPC202812
Intermediate Similarity	0.7048	NPC471164
Intermediate Similarity	0.7027	NPC97584
Intermediate Similarity	0.7019	NPC314098
Intermediate Similarity	0.7006	NPC472241
Remote Similarity	0.6995	NPC99043
Remote Similarity	0.6995	NPC218594
Remote Similarity	0.6989	NPC27904
Remote Similarity	0.6957	NPC194562
Remote Similarity	0.6946	NPC43477
Remote Similarity	0.6923	NPC179605
Remote Similarity	0.6923	NPC279385
Remote Similarity	0.6918	NPC470343
Remote Similarity	0.6918	NPC472244
Remote Similarity	0.691	NPC113056
Remote Similarity	0.691	NPC138293
Remote Similarity	0.6886	NPC472243
Remote Similarity	0.6886	NPC242933
Remote Similarity	0.6882	NPC472242
Remote Similarity	0.6879	NPC103292
Remote Similarity	0.6859	NPC177684
Remote Similarity	0.6859	NPC291962
Remote Similarity	0.6848	NPC14849
Remote Similarity	0.6845	NPC471742
Remote Similarity	0.6833	NPC279527
Remote Similarity	0.6833	NPC214960
Remote Similarity	0.6832	NPC307437
Remote Similarity	0.6832	NPC72473
Remote Similarity	0.6832	NPC58827
Remote Similarity	0.6831	NPC329338
Remote Similarity	0.6831	NPC469726
Remote Similarity	0.6821	NPC144691
Remote Similarity	0.6815	NPC258531
Remote Similarity	0.6815	NPC112373
Remote Similarity	0.6815	NPC161956
Remote Similarity	0.6798	NPC474058
Remote Similarity	0.6793	NPC203202
Remote Similarity	0.6793	NPC264482
Remote Similarity	0.6772	NPC257490
Remote Similarity	0.676	NPC282339
Remote Similarity	0.676	NPC99632
Remote Similarity	0.6757	NPC186669
Remote Similarity	0.6754	NPC5630
Remote Similarity	0.6748	NPC472245
Remote Similarity	0.6744	NPC478039
Remote Similarity	0.6739	NPC328611
Remote Similarity	0.6722	NPC189116
Remote Similarity	0.6722	NPC204867
Remote Similarity	0.672	NPC52262
Remote Similarity	0.672	NPC182057
Remote Similarity	0.672	NPC147298
Remote Similarity	0.672	NPC6974
Remote Similarity	0.672	NPC131450
Remote Similarity	0.6719	NPC203628
Remote Similarity	0.6707	NPC316746
Remote Similarity	0.6703	NPC471743
Remote Similarity	0.6687	NPC316104
Remote Similarity	0.6687	NPC162417
Remote Similarity	0.6686	NPC154602
Remote Similarity	0.6686	NPC314223
Remote Similarity	0.6667	NPC472117
Remote Similarity	0.6667	NPC285923
Remote Similarity	0.6667	NPC303214
Remote Similarity	0.6649	NPC14994
Remote Similarity	0.6648	NPC472114
Remote Similarity	0.6648	NPC472115
Remote Similarity	0.6647	NPC173295
Remote Similarity	0.6646	NPC314431
Remote Similarity	0.6628	NPC314186
Remote Similarity	0.6625	NPC268534
Remote Similarity	0.6625	NPC39818
Remote Similarity	0.6614	NPC159963
Remote Similarity	0.6611	NPC472102
Remote Similarity	0.6611	NPC309531
Remote Similarity	0.6599	NPC218733
Remote Similarity	0.6599	NPC265642
Remote Similarity	0.6599	NPC132874
Remote Similarity	0.6599	NPC138615
Remote Similarity	0.6585	NPC150863
Remote Similarity	0.6571	NPC300596
Remote Similarity	0.6571	NPC237649
Remote Similarity	0.6562	NPC473815
Remote Similarity	0.6559	NPC248862
Remote Similarity	0.6559	NPC470548
Remote Similarity	0.6557	NPC182131
Remote Similarity	0.6554	NPC285381
Remote Similarity	0.6545	NPC280807
Remote Similarity	0.6541	NPC226143
Remote Similarity	0.6528	NPC316405
Remote Similarity	0.6524	NPC475607
Remote Similarity	0.6524	NPC476441
Remote Similarity	0.6522	NPC470971
Remote Similarity	0.6517	NPC478076
Remote Similarity	0.6503	NPC471130
Remote Similarity	0.65	NPC232600
Remote Similarity	0.6489	NPC474081
Remote Similarity	0.6484	NPC472121
Remote Similarity	0.6471	NPC475594
Remote Similarity	0.6464	NPC154478
Remote Similarity	0.6463	NPC322433
Remote Similarity	0.6453	NPC2823
Remote Similarity	0.6447	NPC220151
Remote Similarity	0.6447	NPC19692
Remote Similarity	0.6444	NPC84317
Remote Similarity	0.6437	NPC130797
Remote Similarity	0.6437	NPC136002
Remote Similarity	0.6433	NPC319645
Remote Similarity	0.6429	NPC225319
Remote Similarity	0.6422	NPC478075
Remote Similarity	0.6402	NPC115588
Remote Similarity	0.6398	NPC150323
Remote Similarity	0.6393	NPC88970
Remote Similarity	0.6386	NPC209389
Remote Similarity	0.6378	NPC22476
Remote Similarity	0.6378	NPC25401
Remote Similarity	0.6373	NPC225400
Remote Similarity	0.6368	NPC474041
Remote Similarity	0.6368	NPC475761
Remote Similarity	0.6368	NPC475094
Remote Similarity	0.6359	NPC175474
Remote Similarity	0.6358	NPC316202
Remote Similarity	0.6348	NPC473329
Remote Similarity	0.6347	NPC477432
Remote Similarity	0.6341	NPC471155
Remote Similarity	0.6341	NPC472538
Remote Similarity	0.6341	NPC470786
Remote Similarity	0.6337	NPC469732
Remote Similarity	0.6337	NPC471944
Remote Similarity	0.6335	NPC298320
Remote Similarity	0.6332	NPC472540
Remote Similarity	0.6332	NPC470787
Remote Similarity	0.6332	NPC472539
Remote Similarity	0.633	NPC177261
Remote Similarity	0.633	NPC476425
Remote Similarity	0.6324	NPC470069
Remote Similarity	0.6324	NPC52059
Remote Similarity	0.6319	NPC153694
Remote Similarity	0.6319	NPC211525
Remote Similarity	0.6319	NPC113946
Remote Similarity	0.6318	NPC106118
Remote Similarity	0.6313	NPC243756
Remote Similarity	0.6311	NPC285192
Remote Similarity	0.6311	NPC270241
Remote Similarity	0.6306	NPC151171
Remote Similarity	0.6305	NPC1464
Remote Similarity	0.6304	NPC176983
Remote Similarity	0.6304	NPC476231
Remote Similarity	0.6303	NPC205946
Remote Similarity	0.6301	NPC130251
Remote Similarity	0.63	NPC472542
Remote Similarity	0.63	NPC90967
Remote Similarity	0.63	NPC472541
Remote Similarity	0.6296	NPC130931
Remote Similarity	0.6279	NPC287358
Remote Similarity	0.6278	NPC117032
Remote Similarity	0.6271	NPC264589
Remote Similarity	0.6264	NPC471574
Remote Similarity	0.6257	NPC13526
Remote Similarity	0.6257	NPC300299
Remote Similarity	0.6257	NPC241392
Remote Similarity	0.625	NPC472116
Remote Similarity	0.625	NPC475685
Remote Similarity	0.6244	NPC87714
Remote Similarity	0.6242	NPC192533
Remote Similarity	0.6218	NPC476428
Remote Similarity	0.6216	NPC253667
Remote Similarity	0.6216	NPC35510
Remote Similarity	0.6216	NPC472101
Remote Similarity	0.6216	NPC472120
Remote Similarity	0.6209	NPC473297
Remote Similarity	0.62	NPC34717
Remote Similarity	0.6198	NPC219336
Remote Similarity	0.6196	NPC63210
Remote Similarity	0.6196	NPC263709
Remote Similarity	0.6196	NPC243673
Remote Similarity	0.6196	NPC97380
Remote Similarity	0.6196	NPC310403
Remote Similarity	0.6196	NPC148468
Remote Similarity	0.6193	NPC314287
Remote Similarity	0.6193	NPC63199
Remote Similarity	0.6193	NPC196251
Remote Similarity	0.6193	NPC102338

Drug Structure

NPD2454 OpenBabel08211702172D 28 29 0 0 1 0 0 0 0 0999 V2000 7.4282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 -2.6108 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 9 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 22 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 20 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	351.14
ALogP	0.2014
MLogP	2.45
XLogP	2.287
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	72.88
RO5 Violation	0