NPASS drugs

Drug Information

Drug ID:	NPD1531
Drug Name:	Bromfenac Sodium
Molecular Formula:	C15H12BrNO3.Na
Canonical SMILES:	[O-]C(=O)Cc1cccc(c1N)C(=O)c1ccc(cc1)Br.[Na+]
Standard InCHI:	InChI=1S/C15H12BrNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1
Standard InCHIKey:	HZFGMQJYAFHESD-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1531

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	198
0.1-0.2	1497
0.2-0.3	4560
0.3-0.4	10261
0.4-0.5	12316
0.5-0.6	1949
0.6-0.7	98
0.7-0.8	11
0.8-0.85	0
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	0.7429	NPC72473
Intermediate Similarity	0.7429	NPC58827
Intermediate Similarity	0.7429	NPC307437
Intermediate Similarity	0.7383	NPC130797
Intermediate Similarity	0.7364	NPC172170
Intermediate Similarity	0.7338	NPC226794
Intermediate Similarity	0.7324	NPC477432
Intermediate Similarity	0.7299	NPC130931
Intermediate Similarity	0.7254	NPC122235
Intermediate Similarity	0.7071	NPC268534
Intermediate Similarity	0.7029	NPC229353
Remote Similarity	0.6923	NPC13526
Remote Similarity	0.6892	NPC253476
Remote Similarity	0.6846	NPC173295
Remote Similarity	0.6809	NPC279385
Remote Similarity	0.6809	NPC179605
Remote Similarity	0.6803	NPC316746
Remote Similarity	0.6781	NPC209389
Remote Similarity	0.6761	NPC103292
Remote Similarity	0.6761	NPC257490
Remote Similarity	0.6755	NPC43218
Remote Similarity	0.6755	NPC159722
Remote Similarity	0.6752	NPC300596
Remote Similarity	0.6752	NPC237649
Remote Similarity	0.6735	NPC194562
Remote Similarity	0.6711	NPC181527
Remote Similarity	0.6709	NPC241392
Remote Similarity	0.669	NPC150323
Remote Similarity	0.6667	NPC254698
Remote Similarity	0.6667	NPC329556
Remote Similarity	0.6623	NPC43477
Remote Similarity	0.662	NPC291962
Remote Similarity	0.662	NPC177684
Remote Similarity	0.6597	NPC39818
Remote Similarity	0.6573	NPC161956
Remote Similarity	0.6573	NPC258531
Remote Similarity	0.6573	NPC112373
Remote Similarity	0.6519	NPC470579
Remote Similarity	0.6516	NPC316202
Remote Similarity	0.6507	NPC192533
Remote Similarity	0.6494	NPC470317
Remote Similarity	0.6463	NPC205946
Remote Similarity	0.6433	NPC314287
Remote Similarity	0.6429	NPC473345
Remote Similarity	0.6415	NPC259678
Remote Similarity	0.6395	NPC317758
Remote Similarity	0.6389	NPC226143
Remote Similarity	0.6374	NPC177261
Remote Similarity	0.6331	NPC182131
Remote Similarity	0.6323	NPC316574
Remote Similarity	0.6316	NPC40364
Remote Similarity	0.631	NPC189116
Remote Similarity	0.6301	NPC471743
Remote Similarity	0.6296	NPC144691
Remote Similarity	0.6287	NPC27904
Remote Similarity	0.6287	NPC93653
Remote Similarity	0.6278	NPC313293
Remote Similarity	0.625	NPC41488
Remote Similarity	0.625	NPC38262
Remote Similarity	0.625	NPC314098
Remote Similarity	0.6243	NPC82053
Remote Similarity	0.6242	NPC114808
Remote Similarity	0.6242	NPC181526
Remote Similarity	0.6242	NPC472244
Remote Similarity	0.6242	NPC314252
Remote Similarity	0.6242	NPC472243
Remote Similarity	0.6242	NPC470343
Remote Similarity	0.6204	NPC134120
Remote Similarity	0.62	NPC314278
Remote Similarity	0.6187	NPC318327
Remote Similarity	0.6183	NPC261181
Remote Similarity	0.618	NPC471742
Remote Similarity	0.6178	NPC319645
Remote Similarity	0.6176	NPC255676
Remote Similarity	0.6164	NPC472241
Remote Similarity	0.6154	NPC110704
Remote Similarity	0.6154	NPC257763
Remote Similarity	0.6139	NPC242933
Remote Similarity	0.6139	NPC207554
Remote Similarity	0.6136	NPC172925
Remote Similarity	0.6118	NPC204867
Remote Similarity	0.6115	NPC203732
Remote Similarity	0.6114	NPC84347
Remote Similarity	0.6103	NPC25458
Remote Similarity	0.6102	NPC283810
Remote Similarity	0.6102	NPC475685
Remote Similarity	0.6101	NPC471164
Remote Similarity	0.6087	NPC136002
Remote Similarity	0.6087	NPC105899
Remote Similarity	0.6087	NPC476198
Remote Similarity	0.6087	NPC323798
Remote Similarity	0.6076	NPC83214
Remote Similarity	0.6069	NPC158157
Remote Similarity	0.6061	NPC291070
Remote Similarity	0.6061	NPC246757
Remote Similarity	0.6056	NPC49184
Remote Similarity	0.6056	NPC66208
Remote Similarity	0.6049	NPC472242
Remote Similarity	0.6047	NPC329064
Remote Similarity	0.6044	NPC477998
Remote Similarity	0.6042	NPC205652
Remote Similarity	0.6038	NPC315051
Remote Similarity	0.6032	NPC273758
Remote Similarity	0.6029	NPC42211
Remote Similarity	0.6026	NPC474926
Remote Similarity	0.6023	NPC8467
Remote Similarity	0.6	NPC273033
Remote Similarity	0.6	NPC12936
Remote Similarity	0.6	NPC471574
Remote Similarity	0.5988	NPC190945
Remote Similarity	0.5987	NPC300299
Remote Similarity	0.5987	NPC473359
Remote Similarity	0.5987	NPC322433
Remote Similarity	0.5986	NPC210089
Remote Similarity	0.5977	NPC472118
Remote Similarity	0.5977	NPC471778
Remote Similarity	0.5974	NPC314431
Remote Similarity	0.5974	NPC196034
Remote Similarity	0.5974	NPC472245
Remote Similarity	0.5972	NPC471721
Remote Similarity	0.5971	NPC167336
Remote Similarity	0.5966	NPC475594
Remote Similarity	0.5965	NPC475983
Remote Similarity	0.5963	NPC301702
Remote Similarity	0.5963	NPC13696
Remote Similarity	0.5956	NPC217621
Remote Similarity	0.5956	NPC118343
Remote Similarity	0.5944	NPC280789
Remote Similarity	0.5944	NPC186128
Remote Similarity	0.5944	NPC79496
Remote Similarity	0.5943	NPC318183
Remote Similarity	0.5938	NPC238108
Remote Similarity	0.5932	NPC475607
Remote Similarity	0.5931	NPC470550
Remote Similarity	0.5931	NPC186933
Remote Similarity	0.5929	NPC37914
Remote Similarity	0.5926	NPC122493
Remote Similarity	0.5926	NPC10781
Remote Similarity	0.5926	NPC324569
Remote Similarity	0.5926	NPC293628
Remote Similarity	0.5922	NPC85613
Remote Similarity	0.592	NPC71664
Remote Similarity	0.5915	NPC478039
Remote Similarity	0.5914	NPC88315
Remote Similarity	0.5906	NPC324624
Remote Similarity	0.5906	NPC201424
Remote Similarity	0.5903	NPC93287
Remote Similarity	0.5902	NPC473815
Remote Similarity	0.5901	NPC2823
Remote Similarity	0.5899	NPC249067
Remote Similarity	0.5899	NPC219848
Remote Similarity	0.5899	NPC474081
Remote Similarity	0.5899	NPC329282
Remote Similarity	0.5896	NPC299582
Remote Similarity	0.5893	NPC295021
Remote Similarity	0.5891	NPC318107
Remote Similarity	0.5882	NPC476257
Remote Similarity	0.5882	NPC476212
Remote Similarity	0.5882	NPC198205
Remote Similarity	0.5882	NPC476206
Remote Similarity	0.5882	NPC476129
Remote Similarity	0.5882	NPC21483
Remote Similarity	0.5882	NPC476205
Remote Similarity	0.5882	NPC259791
Remote Similarity	0.5882	NPC476256
Remote Similarity	0.5882	NPC476207
Remote Similarity	0.5879	NPC315829
Remote Similarity	0.5878	NPC418308
Remote Similarity	0.5878	NPC9822
Remote Similarity	0.5876	NPC470548
Remote Similarity	0.5872	NPC293458
Remote Similarity	0.5872	NPC199737
Remote Similarity	0.587	NPC304873
Remote Similarity	0.5866	NPC475761
Remote Similarity	0.5866	NPC256268
Remote Similarity	0.5866	NPC474041
Remote Similarity	0.5862	NPC67377
Remote Similarity	0.5862	NPC196673
Remote Similarity	0.5862	NPC57051
Remote Similarity	0.5857	NPC172483
Remote Similarity	0.5856	NPC243058
Remote Similarity	0.5855	NPC285394
Remote Similarity	0.5851	NPC108804
Remote Similarity	0.5851	NPC476218
Remote Similarity	0.585	NPC147957
Remote Similarity	0.5847	NPC160381
Remote Similarity	0.5846	NPC69057
Remote Similarity	0.5839	NPC228435
Remote Similarity	0.5833	NPC277277
Remote Similarity	0.5833	NPC5167
Remote Similarity	0.5833	NPC19256
Remote Similarity	0.5827	NPC247976
Remote Similarity	0.5827	NPC178681
Remote Similarity	0.5827	NPC274443
Remote Similarity	0.5824	NPC110158
Remote Similarity	0.5824	NPC203635
Remote Similarity	0.5823	NPC316104
Remote Similarity	0.5823	NPC162417
Remote Similarity	0.5821	NPC289883
Remote Similarity	0.582	NPC198390

Drug Structure

NPD1531 OpenBabel08211701082D 23 23 0 0 0 0 0 0 0 0999 V2000 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -1.6336 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 4.8301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 10 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 M CHG 2 19 -1 21 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	331.99
ALogP	-1.0077
MLogP	2.56
XLogP	3.203
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	83.22
RO5 Violation	0