NPASS drugs

Drug Information

Drug ID:	NPD1206
Drug Name:	Diclofenac Potassium
Molecular Formula:	C14H11Cl2NO2.K
Canonical SMILES:	[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[K+]
Standard InCHI:	InChI=1S/C14H11Cl2NO2.K/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1
Standard InCHIKey:	KXZOIWWTXOCYKR-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1206

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	191
0.1-0.2	1839
0.2-0.3	9005
0.3-0.4	12323
0.4-0.5	5993
0.5-0.6	1422
0.6-0.7	115
0.7-0.8	2
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	0.7092	NPC268534
Intermediate Similarity	0.7027	NPC253476
Remote Similarity	0.698	NPC173295
Remote Similarity	0.6863	NPC43477
Remote Similarity	0.6831	NPC179605
Remote Similarity	0.6831	NPC279385
Remote Similarity	0.6803	NPC209389
Remote Similarity	0.6783	NPC103292
Remote Similarity	0.6776	NPC287358
Remote Similarity	0.6772	NPC237649
Remote Similarity	0.6772	NPC300596
Remote Similarity	0.6759	NPC192533
Remote Similarity	0.6757	NPC194562
Remote Similarity	0.669	NPC229353
Remote Similarity	0.669	NPC254698
Remote Similarity	0.6688	NPC242933
Remote Similarity	0.6647	NPC182131
Remote Similarity	0.6644	NPC226794
Remote Similarity	0.6597	NPC130931
Remote Similarity	0.6594	NPC313981
Remote Similarity	0.6552	NPC257490
Remote Similarity	0.6541	NPC146370
Remote Similarity	0.6531	NPC317758
Remote Similarity	0.6496	NPC79618
Remote Similarity	0.6491	NPC177261
Remote Similarity	0.649	NPC314098
Remote Similarity	0.6467	NPC122235
Remote Similarity	0.6449	NPC302790
Remote Similarity	0.6414	NPC177684
Remote Similarity	0.6414	NPC291962
Remote Similarity	0.64	NPC58827
Remote Similarity	0.64	NPC307437
Remote Similarity	0.64	NPC72473
Remote Similarity	0.6395	NPC39818
Remote Similarity	0.6377	NPC172170
Remote Similarity	0.637	NPC258531
Remote Similarity	0.637	NPC150323
Remote Similarity	0.637	NPC161956
Remote Similarity	0.637	NPC112373
Remote Similarity	0.6369	NPC315051
Remote Similarity	0.635	NPC476198
Remote Similarity	0.6328	NPC470317
Remote Similarity	0.6316	NPC477432
Remote Similarity	0.631	NPC201424
Remote Similarity	0.6301	NPC226143
Remote Similarity	0.6289	NPC472241
Remote Similarity	0.6287	NPC477887
Remote Similarity	0.6286	NPC111275
Remote Similarity	0.6282	NPC325599
Remote Similarity	0.6279	NPC471778
Remote Similarity	0.6272	NPC286871
Remote Similarity	0.6272	NPC176983
Remote Similarity	0.6259	NPC434
Remote Similarity	0.6225	NPC322433
Remote Similarity	0.622	NPC229477
Remote Similarity	0.6211	NPC130797
Remote Similarity	0.6201	NPC471742
Remote Similarity	0.619	NPC61013
Remote Similarity	0.619	NPC123241
Remote Similarity	0.6181	NPC205652
Remote Similarity	0.6176	NPC99632
Remote Similarity	0.6176	NPC282339
Remote Similarity	0.6173	NPC472242
Remote Similarity	0.6167	NPC316141
Remote Similarity	0.6164	NPC472243
Remote Similarity	0.6159	NPC472244
Remote Similarity	0.6159	NPC474926
Remote Similarity	0.6159	NPC205946
Remote Similarity	0.6159	NPC470343
Remote Similarity	0.6154	NPC193410
Remote Similarity	0.6154	NPC36495
Remote Similarity	0.6149	NPC308197
Remote Similarity	0.6145	NPC471785
Remote Similarity	0.6139	NPC159722
Remote Similarity	0.6136	NPC471743
Remote Similarity	0.6125	NPC471164
Remote Similarity	0.6125	NPC2823
Remote Similarity	0.6122	NPC228515
Remote Similarity	0.6121	NPC144691
Remote Similarity	0.612	NPC313293
Remote Similarity	0.6118	NPC322644
Remote Similarity	0.6118	NPC250476
Remote Similarity	0.6118	NPC248117
Remote Similarity	0.6118	NPC27904
Remote Similarity	0.6111	NPC57051
Remote Similarity	0.6111	NPC190945
Remote Similarity	0.6104	NPC187231
Remote Similarity	0.6101	NPC181527
Remote Similarity	0.6101	NPC319645
Remote Similarity	0.6096	NPC147957
Remote Similarity	0.6087	NPC178681
Remote Similarity	0.6082	NPC199737
Remote Similarity	0.6082	NPC293458
Remote Similarity	0.6069	NPC470550
Remote Similarity	0.6065	NPC231382
Remote Similarity	0.6051	NPC316104
Remote Similarity	0.6051	NPC162417
Remote Similarity	0.6051	NPC313352
Remote Similarity	0.6047	NPC189116
Remote Similarity	0.6045	NPC84347
Remote Similarity	0.6044	NPC160381
Remote Similarity	0.604	NPC317564
Remote Similarity	0.6036	NPC29285
Remote Similarity	0.6034	NPC78020
Remote Similarity	0.6026	NPC476689
Remote Similarity	0.6026	NPC476685
Remote Similarity	0.6026	NPC476687
Remote Similarity	0.6024	NPC473329
Remote Similarity	0.6023	NPC472102
Remote Similarity	0.6023	NPC93653
Remote Similarity	0.6023	NPC309531
Remote Similarity	0.602	NPC204303
Remote Similarity	0.6015	NPC108800
Remote Similarity	0.6013	NPC300299
Remote Similarity	0.6012	NPC136002
Remote Similarity	0.6011	NPC219848
Remote Similarity	0.6	NPC67043
Remote Similarity	0.5989	NPC303225
Remote Similarity	0.5978	NPC55772
Remote Similarity	0.5978	NPC256268
Remote Similarity	0.5978	NPC213468
Remote Similarity	0.5967	NPC243058
Remote Similarity	0.5964	NPC242000
Remote Similarity	0.5963	NPC207554
Remote Similarity	0.5959	NPC471318
Remote Similarity	0.5959	NPC113099
Remote Similarity	0.5956	NPC293628
Remote Similarity	0.5956	NPC122493
Remote Similarity	0.5956	NPC10781
Remote Similarity	0.5954	NPC204867
Remote Similarity	0.5946	NPC329858
Remote Similarity	0.5944	NPC283810
Remote Similarity	0.5944	NPC158854
Remote Similarity	0.5944	NPC475685
Remote Similarity	0.5943	NPC224970
Remote Similarity	0.5943	NPC167724
Remote Similarity	0.5943	NPC223595
Remote Similarity	0.5941	NPC63370
Remote Similarity	0.5941	NPC36836
Remote Similarity	0.5939	NPC259678
Remote Similarity	0.5938	NPC316574
Remote Similarity	0.5933	NPC316582
Remote Similarity	0.593	NPC143457
Remote Similarity	0.5929	NPC38262
Remote Similarity	0.5924	NPC181928
Remote Similarity	0.5924	NPC278434
Remote Similarity	0.5922	NPC183662
Remote Similarity	0.5922	NPC15573
Remote Similarity	0.5922	NPC217372
Remote Similarity	0.5917	NPC478076
Remote Similarity	0.5917	NPC295021
Remote Similarity	0.5915	NPC37584
Remote Similarity	0.5914	NPC138370
Remote Similarity	0.5909	NPC176858
Remote Similarity	0.5903	NPC319579
Remote Similarity	0.5899	NPC203468
Remote Similarity	0.5899	NPC13367
Remote Similarity	0.5899	NPC110500
Remote Similarity	0.5899	NPC149155
Remote Similarity	0.5897	NPC472245
Remote Similarity	0.5897	NPC314431
Remote Similarity	0.5896	NPC476231
Remote Similarity	0.5895	NPC67288
Remote Similarity	0.5893	NPC314223
Remote Similarity	0.5889	NPC219336
Remote Similarity	0.5886	NPC214960
Remote Similarity	0.5886	NPC279527
Remote Similarity	0.5878	NPC125416
Remote Similarity	0.5876	NPC318183
Remote Similarity	0.5876	NPC112336
Remote Similarity	0.5876	NPC474814
Remote Similarity	0.587	NPC315555
Remote Similarity	0.587	NPC62749
Remote Similarity	0.587	NPC90415
Remote Similarity	0.5866	NPC267885
Remote Similarity	0.5865	NPC191444
Remote Similarity	0.5864	NPC181526
Remote Similarity	0.5864	NPC314252
Remote Similarity	0.586	NPC473298
Remote Similarity	0.586	NPC316746
Remote Similarity	0.586	NPC314333
Remote Similarity	0.5856	NPC469896
Remote Similarity	0.5852	NPC470971
Remote Similarity	0.5851	NPC88315
Remote Similarity	0.5849	NPC322488
Remote Similarity	0.5847	NPC203635
Remote Similarity	0.5843	NPC478039
Remote Similarity	0.5843	NPC285622
Remote Similarity	0.5839	NPC324569
Remote Similarity	0.5838	NPC225319
Remote Similarity	0.5838	NPC315368
Remote Similarity	0.5833	NPC13526
Remote Similarity	0.5833	NPC328590
Remote Similarity	0.5833	NPC186669
Remote Similarity	0.5833	NPC14113
Remote Similarity	0.5833	NPC84827
Remote Similarity	0.5833	NPC145885
Remote Similarity	0.5828	NPC471574
Remote Similarity	0.5824	NPC71037
Remote Similarity	0.5823	NPC48909

Drug Structure

NPD1206 OpenBabel08211700192D 21 21 0 0 0 0 0 0 0 0999 V2000 5.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 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 1.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 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 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 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 -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 3.0981 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5086 -1.5220 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 3.0981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 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 17 21 1 0 0 0 0 M CHG 2 19 -1 20 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	294.01
ALogP	0.1854
MLogP	2.45
XLogP	3.639
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	52.16
RO5 Violation	0