NPASS drugs

Drug Information

Drug ID:	NPD4980
Drug Name:	Trifluperidol
Molecular Formula:	C22H23F4NO2
Canonical SMILES:	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
Standard InCHI:	InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
Standard InCHIKey:	GPMXUUPHFNMNDH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4980

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	132
0.1-0.2	803
0.2-0.3	2427
0.3-0.4	7945
0.4-0.5	9014
0.5-0.6	9417
0.6-0.7	1129
0.7-0.8	22
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8504	NPC285394
Intermediate Similarity	0.763	NPC305717
Intermediate Similarity	0.7561	NPC167336
Intermediate Similarity	0.746	NPC65855
Intermediate Similarity	0.746	NPC292758
Intermediate Similarity	0.7394	NPC316906
Intermediate Similarity	0.7357	NPC313663
Intermediate Similarity	0.7266	NPC474057
Intermediate Similarity	0.7231	NPC196673
Intermediate Similarity	0.72	NPC249067
Intermediate Similarity	0.7132	NPC26285
Intermediate Similarity	0.712	NPC329556
Intermediate Similarity	0.712	NPC255676
Intermediate Similarity	0.7109	NPC318327
Intermediate Similarity	0.7077	NPC66208
Intermediate Similarity	0.7068	NPC158157
Intermediate Similarity	0.7059	NPC472981
Intermediate Similarity	0.705	NPC65310
Intermediate Similarity	0.7045	NPC186933
Intermediate Similarity	0.7008	NPC134120
Intermediate Similarity	0.7008	NPC105899
Intermediate Similarity	0.7007	NPC269923
Intermediate Similarity	0.7007	NPC167323
Remote Similarity	0.6992	NPC322197
Remote Similarity	0.6992	NPC289201
Remote Similarity	0.6986	NPC153007
Remote Similarity	0.6972	NPC120251
Remote Similarity	0.6944	NPC474473
Remote Similarity	0.6923	NPC158854
Remote Similarity	0.6923	NPC257390
Remote Similarity	0.6917	NPC93181
Remote Similarity	0.6906	NPC85511
Remote Similarity	0.6905	NPC25458
Remote Similarity	0.6899	NPC211439
Remote Similarity	0.6899	NPC141523
Remote Similarity	0.6897	NPC273907
Remote Similarity	0.6897	NPC118099
Remote Similarity	0.6897	NPC293377
Remote Similarity	0.6897	NPC260045
Remote Similarity	0.6897	NPC9687
Remote Similarity	0.6897	NPC475318
Remote Similarity	0.6897	NPC474787
Remote Similarity	0.6897	NPC474811
Remote Similarity	0.6897	NPC90194
Remote Similarity	0.6897	NPC76785
Remote Similarity	0.6897	NPC473360
Remote Similarity	0.6897	NPC476102
Remote Similarity	0.6897	NPC475598
Remote Similarity	0.6897	NPC474855
Remote Similarity	0.6897	NPC151706
Remote Similarity	0.6897	NPC79465
Remote Similarity	0.6897	NPC49577
Remote Similarity	0.6884	NPC213126
Remote Similarity	0.6884	NPC291027
Remote Similarity	0.6884	NPC169485
Remote Similarity	0.6884	NPC84281
Remote Similarity	0.6884	NPC317474
Remote Similarity	0.687	NPC116842
Remote Similarity	0.6867	NPC297322
Remote Similarity	0.685	NPC247976
Remote Similarity	0.6822	NPC69332
Remote Similarity	0.6822	NPC95178
Remote Similarity	0.6822	NPC29989
Remote Similarity	0.6818	NPC186128
Remote Similarity	0.6803	NPC281104
Remote Similarity	0.68	NPC229242
Remote Similarity	0.6794	NPC88141
Remote Similarity	0.6791	NPC474095
Remote Similarity	0.6791	NPC274839
Remote Similarity	0.6774	NPC68967
Remote Similarity	0.6772	NPC304873
Remote Similarity	0.6761	NPC474106
Remote Similarity	0.6746	NPC228435
Remote Similarity	0.6746	NPC217621
Remote Similarity	0.6742	NPC475002
Remote Similarity	0.6742	NPC95126
Remote Similarity	0.6739	NPC232958
Remote Similarity	0.6738	NPC164014
Remote Similarity	0.6718	NPC17525
Remote Similarity	0.6716	NPC242136
Remote Similarity	0.6716	NPC471721
Remote Similarity	0.6715	NPC249435
Remote Similarity	0.6713	NPC115797
Remote Similarity	0.6713	NPC103605
Remote Similarity	0.6713	NPC81092
Remote Similarity	0.6713	NPC51448
Remote Similarity	0.6692	NPC70843
Remote Similarity	0.6692	NPC100767
Remote Similarity	0.6692	NPC471188
Remote Similarity	0.6692	NPC292834
Remote Similarity	0.6692	NPC79496
Remote Similarity	0.6691	NPC216216
Remote Similarity	0.6667	NPC8931
Remote Similarity	0.6667	NPC120693
Remote Similarity	0.6667	NPC306740
Remote Similarity	0.6667	NPC95172
Remote Similarity	0.6667	NPC48248
Remote Similarity	0.6667	NPC261573
Remote Similarity	0.6667	NPC33011
Remote Similarity	0.6667	NPC96024
Remote Similarity	0.6644	NPC471316
Remote Similarity	0.6643	NPC295034
Remote Similarity	0.6643	NPC120545
Remote Similarity	0.6642	NPC286222
Remote Similarity	0.6642	NPC143768
Remote Similarity	0.6641	NPC284477
Remote Similarity	0.6641	NPC249811
Remote Similarity	0.6639	NPC62765
Remote Similarity	0.662	NPC295664
Remote Similarity	0.662	NPC142956
Remote Similarity	0.6617	NPC265513
Remote Similarity	0.6617	NPC21162
Remote Similarity	0.6617	NPC210089
Remote Similarity	0.6615	NPC172483
Remote Similarity	0.6613	NPC261181
Remote Similarity	0.6613	NPC34243
Remote Similarity	0.6599	NPC266425
Remote Similarity	0.6596	NPC91478
Remote Similarity	0.6596	NPC300274
Remote Similarity	0.6594	NPC184527
Remote Similarity	0.6594	NPC318173
Remote Similarity	0.6589	NPC274443
Remote Similarity	0.6587	NPC253423
Remote Similarity	0.6567	NPC158282
Remote Similarity	0.6567	NPC268388
Remote Similarity	0.6566	NPC470548
Remote Similarity	0.6565	NPC188677
Remote Similarity	0.6565	NPC45033
Remote Similarity	0.6562	NPC282895
Remote Similarity	0.656	NPC206764
Remote Similarity	0.6552	NPC69496
Remote Similarity	0.6552	NPC21305
Remote Similarity	0.6549	NPC375356
Remote Similarity	0.6549	NPC471466
Remote Similarity	0.6549	NPC307020
Remote Similarity	0.6547	NPC188814
Remote Similarity	0.6547	NPC195262
Remote Similarity	0.6544	NPC228936
Remote Similarity	0.6544	NPC476357
Remote Similarity	0.6544	NPC285350
Remote Similarity	0.6538	NPC329282
Remote Similarity	0.6535	NPC329387
Remote Similarity	0.6535	NPC317280
Remote Similarity	0.6533	NPC249899
Remote Similarity	0.6529	NPC470317
Remote Similarity	0.6529	NPC194326
Remote Similarity	0.6528	NPC254492
Remote Similarity	0.6528	NPC62952
Remote Similarity	0.6522	NPC228318
Remote Similarity	0.6519	NPC470253
Remote Similarity	0.6519	NPC93287
Remote Similarity	0.6516	NPC2672
Remote Similarity	0.6516	NPC476444
Remote Similarity	0.6515	NPC203732
Remote Similarity	0.6515	NPC226699
Remote Similarity	0.6515	NPC34715
Remote Similarity	0.6512	NPC244427
Remote Similarity	0.6512	NPC222390
Remote Similarity	0.6508	NPC61944
Remote Similarity	0.6507	NPC474998
Remote Similarity	0.6507	NPC34414
Remote Similarity	0.6507	NPC276238
Remote Similarity	0.6507	NPC262819
Remote Similarity	0.6507	NPC146647
Remote Similarity	0.6503	NPC173978
Remote Similarity	0.6503	NPC199273
Remote Similarity	0.6503	NPC474847
Remote Similarity	0.65	NPC123476
Remote Similarity	0.65	NPC27833
Remote Similarity	0.6496	NPC23402
Remote Similarity	0.649	NPC472243
Remote Similarity	0.649	NPC150712
Remote Similarity	0.6486	NPC58685
Remote Similarity	0.6484	NPC325497
Remote Similarity	0.6483	NPC72158
Remote Similarity	0.6483	NPC78364
Remote Similarity	0.6483	NPC23126
Remote Similarity	0.6483	NPC84672
Remote Similarity	0.6483	NPC116057
Remote Similarity	0.6483	NPC190043
Remote Similarity	0.6483	NPC69424
Remote Similarity	0.6483	NPC169250
Remote Similarity	0.6483	NPC162612
Remote Similarity	0.6483	NPC469666
Remote Similarity	0.6483	NPC103356
Remote Similarity	0.6483	NPC72667
Remote Similarity	0.6483	NPC100067
Remote Similarity	0.6483	NPC266689
Remote Similarity	0.6483	NPC30501
Remote Similarity	0.6483	NPC98254
Remote Similarity	0.6483	NPC105157
Remote Similarity	0.6483	NPC176130
Remote Similarity	0.6479	NPC223351
Remote Similarity	0.6475	NPC161943
Remote Similarity	0.6475	NPC474890
Remote Similarity	0.6475	NPC273282
Remote Similarity	0.6471	NPC908
Remote Similarity	0.6471	NPC138438
Remote Similarity	0.6466	NPC224584
Remote Similarity	0.6463	NPC55949

Drug Structure

NPD4980 OpenBabel08211706322D 30 32 0 0 0 0 0 0 0 0999 V2000 0.4483 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 -1.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2528 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3868 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1189 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2528 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7887 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3868 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1189 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5208 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9849 0.0164 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.2247 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 1.2247 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -0.4836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5208 -2.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 28 2 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001008
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5567
ChEBI
CAS Number

Drug Properties

Molecular Weight	409.17
ALogP	-0.2124
MLogP	3.11
XLogP	5.726
HDA	3
HBD	1
Rotatable Bonds	12
TPSA	40.54
RO5 Violation	1