NPASS drugs

Drug Information

Drug ID:	NPD2504
Drug Name:	Flecainide Acetate
Molecular Formula:	C17H20F6N2O3.C2H4O2
Canonical SMILES:	OC(=NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.CC(=O)O
Standard InCHI:	InChI=1S/C17H20F6N2O3.C2H4O2/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11;1-2(3)4/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26);1H3,(H,3,4)
Standard InCHIKey:	RKXNZRPQSOPPRN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2504

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	175
0.1-0.2	1104
0.2-0.3	6725
0.3-0.4	6368
0.4-0.5	5113
0.5-0.6	9728
0.6-0.7	1646
0.7-0.8	31
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	0.7582	NPC477838
Intermediate Similarity	0.7582	NPC477837
Intermediate Similarity	0.7397	NPC328267
Intermediate Similarity	0.7351	NPC247018
Intermediate Similarity	0.7351	NPC97870
Intermediate Similarity	0.7351	NPC307123
Intermediate Similarity	0.7338	NPC318591
Intermediate Similarity	0.7338	NPC231163
Intermediate Similarity	0.7297	NPC141739
Intermediate Similarity	0.7297	NPC136112
Intermediate Similarity	0.7222	NPC283616
Intermediate Similarity	0.72	NPC477839
Intermediate Similarity	0.7172	NPC43275
Intermediate Similarity	0.7133	NPC301321
Intermediate Similarity	0.7126	NPC22014
Intermediate Similarity	0.7124	NPC471953
Intermediate Similarity	0.7123	NPC263835
Intermediate Similarity	0.7108	NPC29647
Intermediate Similarity	0.7103	NPC5932
Intermediate Similarity	0.7067	NPC320242
Intermediate Similarity	0.7042	NPC474920
Intermediate Similarity	0.7025	NPC189724
Intermediate Similarity	0.7025	NPC83289
Intermediate Similarity	0.7025	NPC212850
Intermediate Similarity	0.7013	NPC274732
Intermediate Similarity	0.7007	NPC160120
Intermediate Similarity	0.7007	NPC471308
Intermediate Similarity	0.7007	NPC53596
Intermediate Similarity	0.7007	NPC17388
Intermediate Similarity	0.7007	NPC289330
Intermediate Similarity	0.7	NPC241549
Remote Similarity	0.6993	NPC26524
Remote Similarity	0.698	NPC471315
Remote Similarity	0.698	NPC471314
Remote Similarity	0.6964	NPC79328
Remote Similarity	0.6959	NPC318357
Remote Similarity	0.6954	NPC29477
Remote Similarity	0.6939	NPC32152
Remote Similarity	0.6939	NPC256369
Remote Similarity	0.6928	NPC471321
Remote Similarity	0.6928	NPC471306
Remote Similarity	0.6919	NPC195392
Remote Similarity	0.6909	NPC47672
Remote Similarity	0.6897	NPC473718
Remote Similarity	0.6892	NPC474131
Remote Similarity	0.6892	NPC232295
Remote Similarity	0.6886	NPC2295
Remote Similarity	0.6886	NPC233926
Remote Similarity	0.6886	NPC477564
Remote Similarity	0.6871	NPC245974
Remote Similarity	0.6867	NPC474560
Remote Similarity	0.6853	NPC21890
Remote Similarity	0.6852	NPC247298
Remote Similarity	0.6849	NPC69539
Remote Similarity	0.6849	NPC290470
Remote Similarity	0.6849	NPC154256
Remote Similarity	0.6848	NPC207824
Remote Similarity	0.6848	NPC60538
Remote Similarity	0.6824	NPC51341
Remote Similarity	0.6821	NPC217277
Remote Similarity	0.6809	NPC233320
Remote Similarity	0.6803	NPC187993
Remote Similarity	0.6803	NPC238176
Remote Similarity	0.68	NPC211992
Remote Similarity	0.68	NPC476165
Remote Similarity	0.6797	NPC301713
Remote Similarity	0.6788	NPC470935
Remote Similarity	0.6788	NPC471032
Remote Similarity	0.6786	NPC156311
Remote Similarity	0.6776	NPC62101
Remote Similarity	0.6776	NPC95733
Remote Similarity	0.6774	NPC470706
Remote Similarity	0.6766	NPC76213
Remote Similarity	0.6766	NPC277669
Remote Similarity	0.6763	NPC209377
Remote Similarity	0.6761	NPC169450
Remote Similarity	0.6755	NPC188997
Remote Similarity	0.6755	NPC204535
Remote Similarity	0.6755	NPC46586
Remote Similarity	0.6755	NPC298486
Remote Similarity	0.6753	NPC186898
Remote Similarity	0.6753	NPC153990
Remote Similarity	0.6753	NPC251571
Remote Similarity	0.6748	NPC294249
Remote Similarity	0.6736	NPC166837
Remote Similarity	0.6733	NPC183262
Remote Similarity	0.6733	NPC473875
Remote Similarity	0.6731	NPC114102
Remote Similarity	0.6727	NPC115144
Remote Similarity	0.6727	NPC277857
Remote Similarity	0.6724	NPC223077
Remote Similarity	0.6724	NPC56887
Remote Similarity	0.6724	NPC193853
Remote Similarity	0.6714	NPC130817
Remote Similarity	0.6712	NPC470837
Remote Similarity	0.6711	NPC261992
Remote Similarity	0.6711	NPC471449
Remote Similarity	0.6711	NPC211218
Remote Similarity	0.6711	NPC474130
Remote Similarity	0.671	NPC40377
Remote Similarity	0.671	NPC155838
Remote Similarity	0.671	NPC271808
Remote Similarity	0.6707	NPC313414
Remote Similarity	0.6705	NPC293871
Remote Similarity	0.6705	NPC124433
Remote Similarity	0.6703	NPC476565
Remote Similarity	0.669	NPC186469
Remote Similarity	0.6689	NPC212965
Remote Similarity	0.6689	NPC137096
Remote Similarity	0.6688	NPC470392
Remote Similarity	0.6688	NPC322366
Remote Similarity	0.6688	NPC214869
Remote Similarity	0.6687	NPC76412
Remote Similarity	0.6687	NPC254610
Remote Similarity	0.6687	NPC253429
Remote Similarity	0.6687	NPC78530
Remote Similarity	0.6686	NPC475557
Remote Similarity	0.6686	NPC158900
Remote Similarity	0.6667	NPC52029
Remote Similarity	0.6667	NPC195749
Remote Similarity	0.6667	NPC190086
Remote Similarity	0.6667	NPC147896
Remote Similarity	0.6667	NPC204546
Remote Similarity	0.6667	NPC303370
Remote Similarity	0.6667	NPC95977
Remote Similarity	0.6667	NPC97326
Remote Similarity	0.6667	NPC276962
Remote Similarity	0.6667	NPC470471
Remote Similarity	0.6667	NPC35961
Remote Similarity	0.6667	NPC321133
Remote Similarity	0.6649	NPC223236
Remote Similarity	0.6649	NPC259350
Remote Similarity	0.6648	NPC283999
Remote Similarity	0.6647	NPC179250
Remote Similarity	0.6647	NPC50380
Remote Similarity	0.6645	NPC302211
Remote Similarity	0.6645	NPC120638
Remote Similarity	0.6643	NPC97811
Remote Similarity	0.6629	NPC232386
Remote Similarity	0.6629	NPC152680
Remote Similarity	0.6629	NPC190783
Remote Similarity	0.6627	NPC476151
Remote Similarity	0.6626	NPC106183
Remote Similarity	0.6623	NPC476254
Remote Similarity	0.6623	NPC131397
Remote Similarity	0.6623	NPC45663
Remote Similarity	0.6622	NPC258992
Remote Similarity	0.6621	NPC275627
Remote Similarity	0.6603	NPC469977
Remote Similarity	0.6601	NPC13020
Remote Similarity	0.6601	NPC140359
Remote Similarity	0.66	NPC137294
Remote Similarity	0.66	NPC85895
Remote Similarity	0.66	NPC283760
Remote Similarity	0.6597	NPC316052
Remote Similarity	0.6584	NPC470470
Remote Similarity	0.6584	NPC214988
Remote Similarity	0.6584	NPC193528
Remote Similarity	0.6584	NPC204848
Remote Similarity	0.6584	NPC41473
Remote Similarity	0.6584	NPC14600
Remote Similarity	0.6584	NPC312770
Remote Similarity	0.6584	NPC160607
Remote Similarity	0.6582	NPC130595
Remote Similarity	0.6582	NPC93882
Remote Similarity	0.6581	NPC476006
Remote Similarity	0.6579	NPC168707
Remote Similarity	0.6579	NPC48623
Remote Similarity	0.6578	NPC471563
Remote Similarity	0.6573	NPC475215
Remote Similarity	0.6573	NPC108434
Remote Similarity	0.657	NPC206736
Remote Similarity	0.657	NPC195766
Remote Similarity	0.6568	NPC256689
Remote Similarity	0.6568	NPC123011
Remote Similarity	0.6566	NPC473934
Remote Similarity	0.6564	NPC326241
Remote Similarity	0.6562	NPC264956
Remote Similarity	0.6562	NPC237227
Remote Similarity	0.6561	NPC262641
Remote Similarity	0.6558	NPC248557
Remote Similarity	0.6558	NPC61685
Remote Similarity	0.6556	NPC41801
Remote Similarity	0.6552	NPC254700
Remote Similarity	0.655	NPC150670
Remote Similarity	0.6548	NPC103379
Remote Similarity	0.6548	NPC477565
Remote Similarity	0.6543	NPC328137
Remote Similarity	0.6543	NPC299583
Remote Similarity	0.6543	NPC296898
Remote Similarity	0.6543	NPC231572
Remote Similarity	0.6543	NPC282087
Remote Similarity	0.6543	NPC318028
Remote Similarity	0.6543	NPC317741
Remote Similarity	0.6543	NPC241086
Remote Similarity	0.6543	NPC259800
Remote Similarity	0.6543	NPC318984
Remote Similarity	0.6541	NPC6854
Remote Similarity	0.6541	NPC105541
Remote Similarity	0.6541	NPC160692

Drug Structure

NPD2504 OpenBabel08211702172D 35 35 0 0 1 0 0 0 0 0999 V2000 7.5622 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2321 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -6.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -7.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -4.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -6.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -5.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 6 24 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 16 1 0 0 0 0 9 27 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 11 24 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 28 1 0 0 0 0 15 25 2 3 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 24 33 1 0 0 0 0 26 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 35 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	414.14
ALogP	0.2938
MLogP	2.12
XLogP	4.718
HDA	3
HBD	2
Rotatable Bonds	16
TPSA	63.08
RO5 Violation	0