NPASS drugs

Drug Information

Drug ID:	NPD7611
Drug Name:	Haloperidol Decanoate
Molecular Formula:	C31H41ClFNO3
Canonical SMILES:	CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)c1ccc(cc1)F)c1ccc(cc1)Cl
Standard InCHI:	InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3
Standard InCHIKey:	GUTXTARXLVFHDK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7611

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	151
0.1-0.2	928
0.2-0.3	2692
0.3-0.4	8477
0.4-0.5	9177
0.5-0.6	8998
0.6-0.7	458
0.7-0.8	9
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	0.7862	NPC316906
Intermediate Similarity	0.7626	NPC26285
Intermediate Similarity	0.7448	NPC473247
Intermediate Similarity	0.7394	NPC285394
Intermediate Similarity	0.7267	NPC281104
Intermediate Similarity	0.7083	NPC474283
Intermediate Similarity	0.7059	NPC158854
Intermediate Similarity	0.7023	NPC325497
Intermediate Similarity	0.7015	NPC167336
Remote Similarity	0.6906	NPC128368
Remote Similarity	0.6887	NPC313663
Remote Similarity	0.6884	NPC210089
Remote Similarity	0.6866	NPC301943
Remote Similarity	0.6866	NPC474365
Remote Similarity	0.6861	NPC469636
Remote Similarity	0.6849	NPC475692
Remote Similarity	0.6842	NPC42211
Remote Similarity	0.6835	NPC79496
Remote Similarity	0.6803	NPC475691
Remote Similarity	0.6767	NPC118343
Remote Similarity	0.6765	NPC269457
Remote Similarity	0.6765	NPC209632
Remote Similarity	0.6759	NPC473243
Remote Similarity	0.6714	NPC82899
Remote Similarity	0.6714	NPC270699
Remote Similarity	0.6711	NPC65310
Remote Similarity	0.6692	NPC35448
Remote Similarity	0.6692	NPC78701
Remote Similarity	0.6691	NPC251854
Remote Similarity	0.6691	NPC114594
Remote Similarity	0.6691	NPC93084
Remote Similarity	0.669	NPC474095
Remote Similarity	0.6667	NPC317474
Remote Similarity	0.6667	NPC291027
Remote Similarity	0.6667	NPC84281
Remote Similarity	0.6667	NPC169485
Remote Similarity	0.6667	NPC213126
Remote Similarity	0.6667	NPC305717
Remote Similarity	0.6667	NPC228318
Remote Similarity	0.6644	NPC232958
Remote Similarity	0.6644	NPC295664
Remote Similarity	0.6643	NPC474157
Remote Similarity	0.6643	NPC305912
Remote Similarity	0.6643	NPC243355
Remote Similarity	0.6643	NPC1082
Remote Similarity	0.6643	NPC100353
Remote Similarity	0.6642	NPC146351
Remote Similarity	0.6623	NPC266425
Remote Similarity	0.662	NPC307651
Remote Similarity	0.6619	NPC265407
Remote Similarity	0.6619	NPC10251
Remote Similarity	0.6619	NPC83628
Remote Similarity	0.6619	NPC269023
Remote Similarity	0.6619	NPC99846
Remote Similarity	0.6619	NPC17417
Remote Similarity	0.6617	NPC276775
Remote Similarity	0.6617	NPC92754
Remote Similarity	0.6617	NPC249912
Remote Similarity	0.66	NPC470765
Remote Similarity	0.6596	NPC212415
Remote Similarity	0.6594	NPC37622
Remote Similarity	0.6594	NPC30594
Remote Similarity	0.6591	NPC130398
Remote Similarity	0.6573	NPC210092
Remote Similarity	0.6571	NPC214067
Remote Similarity	0.6571	NPC196246
Remote Similarity	0.6567	NPC225060
Remote Similarity	0.6558	NPC11173
Remote Similarity	0.6556	NPC473220
Remote Similarity	0.6556	NPC470753
Remote Similarity	0.6547	NPC56493
Remote Similarity	0.6525	NPC313981
Remote Similarity	0.6525	NPC167504
Remote Similarity	0.6509	NPC476750
Remote Similarity	0.6496	NPC291426
Remote Similarity	0.649	NPC275576
Remote Similarity	0.6486	NPC50872
Remote Similarity	0.6479	NPC158282
Remote Similarity	0.6475	NPC119271
Remote Similarity	0.6471	NPC70624
Remote Similarity	0.6458	NPC113099
Remote Similarity	0.6458	NPC471318
Remote Similarity	0.6454	NPC292758
Remote Similarity	0.6454	NPC65855
Remote Similarity	0.6454	NPC174099
Remote Similarity	0.6454	NPC216122
Remote Similarity	0.6449	NPC31786
Remote Similarity	0.6449	NPC324786
Remote Similarity	0.6447	NPC169913
Remote Similarity	0.6438	NPC469574
Remote Similarity	0.6434	NPC272524
Remote Similarity	0.6429	NPC471832
Remote Similarity	0.6429	NPC147561
Remote Similarity	0.6423	NPC45613
Remote Similarity	0.6416	NPC476749
Remote Similarity	0.6414	NPC149691
Remote Similarity	0.6408	NPC476003
Remote Similarity	0.6405	NPC122235
Remote Similarity	0.6403	NPC105899
Remote Similarity	0.64	NPC27198
Remote Similarity	0.6397	NPC203925
Remote Similarity	0.6391	NPC261181
Remote Similarity	0.6391	NPC476443
Remote Similarity	0.6391	NPC133817
Remote Similarity	0.6389	NPC196075
Remote Similarity	0.6389	NPC153053
Remote Similarity	0.6389	NPC308744
Remote Similarity	0.6387	NPC30390
Remote Similarity	0.6387	NPC469519
Remote Similarity	0.6387	NPC475478
Remote Similarity	0.6383	NPC474364
Remote Similarity	0.6382	NPC476599
Remote Similarity	0.6378	NPC264938
Remote Similarity	0.6377	NPC60679
Remote Similarity	0.6377	NPC89886
Remote Similarity	0.6377	NPC329556
Remote Similarity	0.6377	NPC255676
Remote Similarity	0.6376	NPC316896
Remote Similarity	0.6376	NPC144547
Remote Similarity	0.637	NPC270654
Remote Similarity	0.6369	NPC153617
Remote Similarity	0.6364	NPC69496
Remote Similarity	0.6364	NPC321852
Remote Similarity	0.6358	NPC471466
Remote Similarity	0.6358	NPC472704
Remote Similarity	0.6352	NPC471316
Remote Similarity	0.635	NPC316797
Remote Similarity	0.6346	NPC472394
Remote Similarity	0.6345	NPC306740
Remote Similarity	0.6345	NPC474685
Remote Similarity	0.6345	NPC228936
Remote Similarity	0.634	NPC51292
Remote Similarity	0.6338	NPC273837
Remote Similarity	0.6327	NPC45794
Remote Similarity	0.6327	NPC469954
Remote Similarity	0.6322	NPC474858
Remote Similarity	0.6319	NPC474176
Remote Similarity	0.6319	NPC161611
Remote Similarity	0.6316	NPC474847
Remote Similarity	0.6316	NPC107846
Remote Similarity	0.6309	NPC988
Remote Similarity	0.6309	NPC289432
Remote Similarity	0.6306	NPC472656
Remote Similarity	0.6306	NPC273984
Remote Similarity	0.6306	NPC76453
Remote Similarity	0.6304	NPC188895
Remote Similarity	0.6304	NPC25458
Remote Similarity	0.6301	NPC135730
Remote Similarity	0.6299	NPC115797
Remote Similarity	0.6299	NPC81092
Remote Similarity	0.6299	NPC51448
Remote Similarity	0.6299	NPC103605
Remote Similarity	0.6294	NPC260818
Remote Similarity	0.6294	NPC473367
Remote Similarity	0.6291	NPC223351
Remote Similarity	0.6291	NPC472703
Remote Similarity	0.6289	NPC477358
Remote Similarity	0.6282	NPC470278
Remote Similarity	0.628	NPC473541
Remote Similarity	0.628	NPC469978
Remote Similarity	0.6276	NPC474363
Remote Similarity	0.6276	NPC477411
Remote Similarity	0.6273	NPC86087
Remote Similarity	0.6268	NPC85493
Remote Similarity	0.6266	NPC472591
Remote Similarity	0.6266	NPC329913
Remote Similarity	0.6266	NPC203486
Remote Similarity	0.6266	NPC473359
Remote Similarity	0.6266	NPC126516
Remote Similarity	0.6266	NPC474608
Remote Similarity	0.6265	NPC214239
Remote Similarity	0.625	NPC327511
Remote Similarity	0.625	NPC183122
Remote Similarity	0.625	NPC319645
Remote Similarity	0.625	NPC283375
Remote Similarity	0.625	NPC66208
Remote Similarity	0.625	NPC85511
Remote Similarity	0.625	NPC205305
Remote Similarity	0.6243	NPC472574
Remote Similarity	0.6242	NPC245836
Remote Similarity	0.6242	NPC35744
Remote Similarity	0.6242	NPC233910
Remote Similarity	0.6242	NPC238370
Remote Similarity	0.6242	NPC204784
Remote Similarity	0.6241	NPC119631
Remote Similarity	0.6236	NPC329992
Remote Similarity	0.6233	NPC221275
Remote Similarity	0.6233	NPC474408
Remote Similarity	0.6233	NPC186933
Remote Similarity	0.6226	NPC17877
Remote Similarity	0.6226	NPC195647
Remote Similarity	0.6226	NPC66761
Remote Similarity	0.6226	NPC291638
Remote Similarity	0.6226	NPC472577
Remote Similarity	0.6225	NPC167323
Remote Similarity	0.6225	NPC269923
Remote Similarity	0.6218	NPC42234
Remote Similarity	0.6218	NPC157311
Remote Similarity	0.6218	NPC272946
Remote Similarity	0.6216	NPC45104

Drug Structure

NPD7611 OpenBabel08211712022D 37 39 0 0 0 0 0 0 0 0999 V2000 -6.8898 -6.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1827 -7.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2168 -7.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9580 -6.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 -6.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7333 -5.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 -4.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 -3.8978 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 -3.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 -0.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2426 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1882 1.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 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 -0.8660 -1.5000 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 -0.8660 0.5000 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 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1121 0.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9055 1.4350 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -2.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 -1.9659 0.0000 O 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 18 1 0 0 0 0 12 25 2 0 0 0 0 13 19 2 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 2 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 27 2 0 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 21 24 1 0 0 0 0 21 31 1 0 0 0 0 22 34 1 0 0 0 0 23 34 1 0 0 0 0 24 34 1 0 0 0 0 25 29 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 35 2 0 0 0 0 30 36 2 0 0 0 0 30 37 1 0 0 0 0 31 37 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	529.28
ALogP	-2.1269
MLogP	4.21
XLogP	9.473
HDA	4
HBD	0
Rotatable Bonds	19
TPSA	46.61
RO5 Violation	2