NPASS drugs

Drug Information

Drug ID:	NPD1205
Drug Name:	Diclofenac Epolamine
Molecular Formula:	C14H11Cl2NO2.C6H13NO
Canonical SMILES:	OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1
Standard InCHI:	InChI=1S/C14H11Cl2NO2.C6H13NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h1-7,17H,8H2,(H,18,19);8H,1-6H2
Standard InCHIKey:	DCERVXIINVUMKU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1205

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	164
0.1-0.2	1425
0.2-0.3	7767
0.3-0.4	12294
0.4-0.5	7466
0.5-0.6	1628
0.6-0.7	144
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	0.723	NPC253476
Intermediate Similarity	0.7059	NPC43477
Remote Similarity	0.6974	NPC287358
Remote Similarity	0.6962	NPC300596
Remote Similarity	0.6962	NPC237649
Remote Similarity	0.6944	NPC268534
Remote Similarity	0.6901	NPC229353
Remote Similarity	0.6883	NPC242933
Remote Similarity	0.6846	NPC194562
Remote Similarity	0.6842	NPC173295
Remote Similarity	0.6826	NPC182131
Remote Similarity	0.6812	NPC313981
Remote Similarity	0.6806	NPC130931
Remote Similarity	0.6735	NPC317758
Remote Similarity	0.673	NPC146370
Remote Similarity	0.669	NPC179605
Remote Similarity	0.669	NPC279385
Remote Similarity	0.6689	NPC314098
Remote Similarity	0.6667	NPC209389
Remote Similarity	0.6644	NPC103292
Remote Similarity	0.6622	NPC192533
Remote Similarity	0.66	NPC58827
Remote Similarity	0.66	NPC307437
Remote Similarity	0.66	NPC72473
Remote Similarity	0.6575	NPC150323
Remote Similarity	0.6561	NPC315051
Remote Similarity	0.6554	NPC254698
Remote Similarity	0.6513	NPC477432
Remote Similarity	0.651	NPC226794
Remote Similarity	0.6497	NPC470317
Remote Similarity	0.6478	NPC472241
Remote Similarity	0.6457	NPC111275
Remote Similarity	0.6453	NPC471778
Remote Similarity	0.6419	NPC257490
Remote Similarity	0.6389	NPC205652
Remote Similarity	0.6379	NPC177261
Remote Similarity	0.6376	NPC39818
Remote Similarity	0.6369	NPC471742
Remote Similarity	0.6358	NPC474926
Remote Similarity	0.6358	NPC472242
Remote Similarity	0.6358	NPC205946
Remote Similarity	0.6357	NPC79618
Remote Similarity	0.6352	NPC472243
Remote Similarity	0.634	NPC122235
Remote Similarity	0.6333	NPC316141
Remote Similarity	0.6331	NPC36495
Remote Similarity	0.6329	NPC159722
Remote Similarity	0.6316	NPC322433
Remote Similarity	0.6313	NPC471785
Remote Similarity	0.6312	NPC302790
Remote Similarity	0.6307	NPC471743
Remote Similarity	0.6304	NPC178681
Remote Similarity	0.6303	NPC144691
Remote Similarity	0.6301	NPC147957
Remote Similarity	0.6296	NPC130797
Remote Similarity	0.6294	NPC322644
Remote Similarity	0.6294	NPC27904
Remote Similarity	0.6289	NPC181527
Remote Similarity	0.6284	NPC177684
Remote Similarity	0.6284	NPC313293
Remote Similarity	0.6284	NPC291962
Remote Similarity	0.6276	NPC470550
Remote Similarity	0.6257	NPC199737
Remote Similarity	0.625	NPC470343
Remote Similarity	0.625	NPC472244
Remote Similarity	0.6242	NPC258531
Remote Similarity	0.6242	NPC112373
Remote Similarity	0.6242	NPC161956
Remote Similarity	0.6241	NPC172170
Remote Similarity	0.6221	NPC189116
Remote Similarity	0.6218	NPC476687
Remote Similarity	0.6218	NPC476689
Remote Similarity	0.6218	NPC476685
Remote Similarity	0.6214	NPC476198
Remote Similarity	0.6214	NPC67043
Remote Similarity	0.6207	NPC78020
Remote Similarity	0.6199	NPC309531
Remote Similarity	0.6199	NPC201424
Remote Similarity	0.6199	NPC472102
Remote Similarity	0.618	NPC219848
Remote Similarity	0.6176	NPC10781
Remote Similarity	0.6176	NPC122493
Remote Similarity	0.6176	NPC293628
Remote Similarity	0.6176	NPC477887
Remote Similarity	0.6174	NPC226143
Remote Similarity	0.6173	NPC204303
Remote Similarity	0.6164	NPC325599
Remote Similarity	0.6164	NPC471318
Remote Similarity	0.6163	NPC176983
Remote Similarity	0.6163	NPC286871
Remote Similarity	0.6158	NPC303225
Remote Similarity	0.6145	NPC213468
Remote Similarity	0.6145	NPC55772
Remote Similarity	0.6145	NPC256268
Remote Similarity	0.6139	NPC313352
Remote Similarity	0.6133	NPC243058
Remote Similarity	0.6133	NPC317564
Remote Similarity	0.6127	NPC37584
Remote Similarity	0.6127	NPC204867
Remote Similarity	0.6127	NPC434
Remote Similarity	0.6125	NPC316574
Remote Similarity	0.6121	NPC259678
Remote Similarity	0.6111	NPC475685
Remote Similarity	0.6111	NPC319579
Remote Similarity	0.609	NPC314431
Remote Similarity	0.6089	NPC15573
Remote Similarity	0.6089	NPC183662
Remote Similarity	0.6089	NPC217372
Remote Similarity	0.6087	NPC278434
Remote Similarity	0.6082	NPC61013
Remote Similarity	0.6082	NPC123241
Remote Similarity	0.6077	NPC229477
Remote Similarity	0.6069	NPC282339
Remote Similarity	0.6069	NPC99632
Remote Similarity	0.6069	NPC476231
Remote Similarity	0.6067	NPC203468
Remote Similarity	0.6067	NPC149155
Remote Similarity	0.6067	NPC110500
Remote Similarity	0.6058	NPC324569
Remote Similarity	0.6056	NPC219336
Remote Similarity	0.6051	NPC316746
Remote Similarity	0.6049	NPC314252
Remote Similarity	0.6049	NPC181526
Remote Similarity	0.6047	NPC193410
Remote Similarity	0.6045	NPC318183
Remote Similarity	0.6045	NPC474814
Remote Similarity	0.6045	NPC112336
Remote Similarity	0.6038	NPC322488
Remote Similarity	0.6037	NPC308197
Remote Similarity	0.6034	NPC267885
Remote Similarity	0.6033	NPC315555
Remote Similarity	0.6033	NPC62749
Remote Similarity	0.6033	NPC90415
Remote Similarity	0.6024	NPC478039
Remote Similarity	0.6023	NPC470971
Remote Similarity	0.6013	NPC48909
Remote Similarity	0.6012	NPC248117
Remote Similarity	0.6012	NPC471164
Remote Similarity	0.6012	NPC2823
Remote Similarity	0.6012	NPC315368
Remote Similarity	0.6011	NPC203635
Remote Similarity	0.6	NPC477890
Remote Similarity	0.6	NPC250476
Remote Similarity	0.6	NPC314278
Remote Similarity	0.6	NPC190945
Remote Similarity	0.6	NPC228515
Remote Similarity	0.5989	NPC71037
Remote Similarity	0.5989	NPC472118
Remote Similarity	0.5988	NPC319645
Remote Similarity	0.5987	NPC472245
Remote Similarity	0.5987	NPC187231
Remote Similarity	0.5986	NPC57051
Remote Similarity	0.5979	NPC276517
Remote Similarity	0.5977	NPC293458
Remote Similarity	0.5977	NPC88970
Remote Similarity	0.5976	NPC314223
Remote Similarity	0.5969	NPC477999
Remote Similarity	0.5967	NPC126709
Remote Similarity	0.5967	NPC248041
Remote Similarity	0.5967	NPC475094
Remote Similarity	0.5967	NPC283219
Remote Similarity	0.5966	NPC472114
Remote Similarity	0.5966	NPC472115
Remote Similarity	0.5957	NPC164859
Remote Similarity	0.5956	NPC477159
Remote Similarity	0.5955	NPC469671
Remote Similarity	0.5955	NPC292265
Remote Similarity	0.5955	NPC126676
Remote Similarity	0.5949	NPC231382
Remote Similarity	0.5946	NPC160381
Remote Similarity	0.5946	NPC194040
Remote Similarity	0.5944	NPC84347
Remote Similarity	0.5938	NPC162417
Remote Similarity	0.5938	NPC316104
Remote Similarity	0.5938	NPC184437
Remote Similarity	0.5936	NPC474059
Remote Similarity	0.5933	NPC472844
Remote Similarity	0.5931	NPC216122
Remote Similarity	0.593	NPC29285
Remote Similarity	0.5926	NPC316906
Remote Similarity	0.5923	NPC285773
Remote Similarity	0.592	NPC93653
Remote Similarity	0.592	NPC474058
Remote Similarity	0.5917	NPC473329
Remote Similarity	0.5917	NPC13526
Remote Similarity	0.5915	NPC316202
Remote Similarity	0.5914	NPC473815
Remote Similarity	0.5909	NPC471130
Remote Similarity	0.5904	NPC136002
Remote Similarity	0.5904	NPC323798
Remote Similarity	0.5901	NPC300299
Remote Similarity	0.5896	NPC211525
Remote Similarity	0.5896	NPC153694
Remote Similarity	0.5892	NPC52262
Remote Similarity	0.589	NPC315224
Remote Similarity	0.5889	NPC475594
Remote Similarity	0.5889	NPC470548
Remote Similarity	0.5886	NPC472121
Remote Similarity	0.5882	NPC321708
Remote Similarity	0.5882	NPC108800

Drug Structure

NPD1205 OpenBabel08211700192D 30 31 0 0 0 0 0 0 0 0999 V2000 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 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 1.3660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 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 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 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 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 O 0 0 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 8.6500 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4590 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8409 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1500 -2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9689 -3.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 -2.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9634 -3.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3702 -4.7795 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 28 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 27 30 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	295.02
ALogP	0.8632
MLogP	2.45
XLogP	4.12
HDA	3
HBD	2
Rotatable Bonds	7
TPSA	49.33
RO5 Violation	0