NPASS drugs

Drug Information

Drug ID:	NPD7734
Drug Name:	Fluphenazine Decanoate
Molecular Formula:	C32H44F3N3O2S
Canonical SMILES:	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
Standard InCHI:	InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3
Standard InCHIKey:	VIQCGTZFEYDQMR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7734

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	165
0.1-0.2	1129
0.2-0.3	7096
0.3-0.4	15981
0.4-0.5	5075
0.5-0.6	1379
0.6-0.7	64
0.7-0.8	0
0.8-0.85	1
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	0.8121	NPC473417
Remote Similarity	0.6686	NPC321617
Remote Similarity	0.6629	NPC478076
Remote Similarity	0.6575	NPC472114
Remote Similarity	0.6575	NPC472115
Remote Similarity	0.6569	NPC471741
Remote Similarity	0.6471	NPC470301
Remote Similarity	0.6467	NPC318183
Remote Similarity	0.6461	NPC63370
Remote Similarity	0.6461	NPC36836
Remote Similarity	0.6368	NPC143533
Remote Similarity	0.6354	NPC225319
Remote Similarity	0.6344	NPC476425
Remote Similarity	0.6319	NPC282339
Remote Similarity	0.6319	NPC99632
Remote Similarity	0.6313	NPC473297
Remote Similarity	0.6287	NPC44805
Remote Similarity	0.6287	NPC8761
Remote Similarity	0.6264	NPC474058
Remote Similarity	0.6243	NPC113946
Remote Similarity	0.6228	NPC157311
Remote Similarity	0.62	NPC291610
Remote Similarity	0.6193	NPC105717
Remote Similarity	0.619	NPC476441
Remote Similarity	0.6182	NPC136453
Remote Similarity	0.6166	NPC472119
Remote Similarity	0.6162	NPC472106
Remote Similarity	0.6154	NPC181928
Remote Similarity	0.6154	NPC61013
Remote Similarity	0.6145	NPC105114
Remote Similarity	0.6145	NPC239990
Remote Similarity	0.6145	NPC89923
Remote Similarity	0.6145	NPC71933
Remote Similarity	0.6145	NPC152850
Remote Similarity	0.612	NPC193410
Remote Similarity	0.6105	NPC287358
Remote Similarity	0.6099	NPC29285
Remote Similarity	0.6091	NPC473298
Remote Similarity	0.6089	NPC473329
Remote Similarity	0.6087	NPC248117
Remote Similarity	0.6085	NPC214626
Remote Similarity	0.6085	NPC285622
Remote Similarity	0.6085	NPC251212
Remote Similarity	0.6085	NPC139085
Remote Similarity	0.6073	NPC476326
Remote Similarity	0.6069	NPC319645
Remote Similarity	0.6061	NPC472097
Remote Similarity	0.6056	NPC66936
Remote Similarity	0.6056	NPC286551
Remote Similarity	0.6054	NPC472120
Remote Similarity	0.6054	NPC472101
Remote Similarity	0.6051	NPC259626
Remote Similarity	0.605	NPC289299
Remote Similarity	0.605	NPC57994
Remote Similarity	0.6049	NPC226143
Remote Similarity	0.6043	NPC182131
Remote Similarity	0.6031	NPC159963
Remote Similarity	0.6031	NPC470317
Remote Similarity	0.6022	NPC328270
Remote Similarity	0.602	NPC472116
Remote Similarity	0.6013	NPC328877
Remote Similarity	0.601	NPC313293
Remote Similarity	0.601	NPC470491
Remote Similarity	0.6	NPC177261
Remote Similarity	0.6	NPC2933
Remote Similarity	0.599	NPC21425
Remote Similarity	0.5979	NPC472118
Remote Similarity	0.5978	NPC123241
Remote Similarity	0.5978	NPC104345
Remote Similarity	0.5977	NPC469560
Remote Similarity	0.5976	NPC257490
Remote Similarity	0.597	NPC34717
Remote Similarity	0.5969	NPC472107
Remote Similarity	0.5969	NPC79062
Remote Similarity	0.596	NPC63199
Remote Similarity	0.596	NPC196251
Remote Similarity	0.596	NPC175474
Remote Similarity	0.596	NPC102338
Remote Similarity	0.596	NPC111602
Remote Similarity	0.5954	NPC471123
Remote Similarity	0.5949	NPC256288
Remote Similarity	0.5946	NPC36495
Remote Similarity	0.5946	NPC471122
Remote Similarity	0.5941	NPC245916
Remote Similarity	0.5939	NPC66210
Remote Similarity	0.5928	NPC469896
Remote Similarity	0.5926	NPC223595
Remote Similarity	0.5926	NPC167724
Remote Similarity	0.5926	NPC224970
Remote Similarity	0.5918	NPC258480
Remote Similarity	0.5916	NPC473743
Remote Similarity	0.5915	NPC161956
Remote Similarity	0.5915	NPC112373
Remote Similarity	0.5915	NPC258531
Remote Similarity	0.5914	NPC201424
Remote Similarity	0.5911	NPC90967
Remote Similarity	0.5909	NPC472323
Remote Similarity	0.5909	NPC229484
Remote Similarity	0.5909	NPC14994
Remote Similarity	0.5904	NPC475420
Remote Similarity	0.5897	NPC476428
Remote Similarity	0.5889	NPC254798
Remote Similarity	0.5882	NPC469741
Remote Similarity	0.5882	NPC471052
Remote Similarity	0.5882	NPC471051
Remote Similarity	0.5882	NPC176983
Remote Similarity	0.5882	NPC471053
Remote Similarity	0.5882	NPC293458
Remote Similarity	0.5879	NPC292675
Remote Similarity	0.5879	NPC475915
Remote Similarity	0.5879	NPC314192
Remote Similarity	0.5876	NPC321211
Remote Similarity	0.5871	NPC476198
Remote Similarity	0.5867	NPC472104
Remote Similarity	0.5866	NPC477556
Remote Similarity	0.5859	NPC473615
Remote Similarity	0.5855	NPC264482
Remote Similarity	0.5855	NPC471743
Remote Similarity	0.5855	NPC203202
Remote Similarity	0.5854	NPC291962
Remote Similarity	0.5854	NPC177684
Remote Similarity	0.5846	NPC15840
Remote Similarity	0.5843	NPC308197
Remote Similarity	0.5842	NPC473484
Remote Similarity	0.5842	NPC63047
Remote Similarity	0.5842	NPC475248
Remote Similarity	0.5838	NPC313352
Remote Similarity	0.5838	NPC471742
Remote Similarity	0.5833	NPC470343
Remote Similarity	0.5833	NPC96901
Remote Similarity	0.5833	NPC473880
Remote Similarity	0.5833	NPC472244
Remote Similarity	0.5833	NPC477976
Remote Similarity	0.5833	NPC162440
Remote Similarity	0.5829	NPC27904
Remote Similarity	0.5825	NPC28848
Remote Similarity	0.5825	NPC249150
Remote Similarity	0.5825	NPC79129
Remote Similarity	0.5825	NPC260075
Remote Similarity	0.5825	NPC81654
Remote Similarity	0.5825	NPC313985
Remote Similarity	0.5825	NPC49196
Remote Similarity	0.5825	NPC14325
Remote Similarity	0.5825	NPC195461
Remote Similarity	0.5823	NPC158854
Remote Similarity	0.5821	NPC25401
Remote Similarity	0.582	NPC471124
Remote Similarity	0.582	NPC477975
Remote Similarity	0.5819	NPC186284
Remote Similarity	0.5819	NPC161069
Remote Similarity	0.5819	NPC22082
Remote Similarity	0.5818	NPC302169
Remote Similarity	0.5813	NPC221687
Remote Similarity	0.581	NPC477065
Remote Similarity	0.5808	NPC476095
Remote Similarity	0.5808	NPC52262
Remote Similarity	0.5805	NPC52557
Remote Similarity	0.5803	NPC469938
Remote Similarity	0.5798	NPC85651
Remote Similarity	0.5798	NPC472117
Remote Similarity	0.5795	NPC218594
Remote Similarity	0.5795	NPC99043
Remote Similarity	0.5795	NPC6974
Remote Similarity	0.5792	NPC472113
Remote Similarity	0.5792	NPC314223
Remote Similarity	0.5792	NPC165538
Remote Similarity	0.5789	NPC214827
Remote Similarity	0.5789	NPC214960
Remote Similarity	0.5789	NPC279527
Remote Similarity	0.5789	NPC322598
Remote Similarity	0.5789	NPC314930
Remote Similarity	0.5784	NPC161827
Remote Similarity	0.5782	NPC475259
Remote Similarity	0.5782	NPC471945
Remote Similarity	0.5782	NPC471950
Remote Similarity	0.5781	NPC292265
Remote Similarity	0.5779	NPC478077
Remote Similarity	0.5776	NPC57051
Remote Similarity	0.5775	NPC276085
Remote Similarity	0.5771	NPC472112
Remote Similarity	0.5771	NPC128582
Remote Similarity	0.5769	NPC473418
Remote Similarity	0.5767	NPC189116
Remote Similarity	0.5765	NPC286994
Remote Similarity	0.5765	NPC11149
Remote Similarity	0.5756	NPC469736
Remote Similarity	0.5756	NPC314098
Remote Similarity	0.5755	NPC471951
Remote Similarity	0.5755	NPC471946
Remote Similarity	0.5754	NPC209509
Remote Similarity	0.5751	NPC242269
Remote Similarity	0.575	NPC285841
Remote Similarity	0.5749	NPC199851
Remote Similarity	0.5749	NPC294909
Remote Similarity	0.5749	NPC254240
Remote Similarity	0.5749	NPC128265
Remote Similarity	0.5749	NPC268534
Remote Similarity	0.5749	NPC312870
Remote Similarity	0.5745	NPC255229
Remote Similarity	0.5745	NPC81229

Drug Structure

NPD7734 OpenBabel08211712032D 41 44 0 0 0 0 0 0 0 0999 V2000 16.4545 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4545 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 27 2 0 0 0 0 13 29 2 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 30 1 0 0 0 0 17 36 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 32 1 0 0 0 0 27 29 1 0 0 0 0 27 38 1 0 0 0 0 28 30 2 0 0 0 0 28 38 1 0 0 0 0 29 41 1 0 0 0 0 30 41 1 0 0 0 0 31 39 2 0 0 0 0 31 40 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001418; DAP001364
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3388
ChEBI
CAS Number

Drug Properties

Molecular Weight	591.31
ALogP	-0.4879
MLogP	3.99
XLogP	9.385
HDA	5
HBD	0
Rotatable Bonds	21
TPSA	61.32
RO5 Violation	2