NPASS drugs

Drug Information

Drug ID:	NPD3547
Drug Name:	Palonosetron Hydrochloride
Molecular Formula:	C19H24N2O.ClH
Canonical SMILES:	O=C1N(C[C@@H]2c3c1cccc3CCC2)[C@@H]1CN2CCC1CC2.Cl
Standard InCHI:	InChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17-;/m1./s1
Standard InCHIKey:	OLDRWYVIKMSFFB-SSPJITILSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3547

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	237
0.1-0.2	1333
0.2-0.3	5919
0.3-0.4	12109
0.4-0.5	9399
0.5-0.6	1702
0.6-0.7	179
0.7-0.8	11
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	0.8062	NPC79698
Intermediate Similarity	0.7836	NPC473962
Intermediate Similarity	0.7761	NPC126458
Intermediate Similarity	0.7603	NPC473418
Intermediate Similarity	0.7481	NPC314192
Intermediate Similarity	0.7459	NPC167336
Intermediate Similarity	0.7339	NPC55529
Intermediate Similarity	0.7273	NPC27833
Intermediate Similarity	0.7154	NPC473573
Intermediate Similarity	0.7077	NPC246904
Intermediate Similarity	0.7034	NPC470926
Intermediate Similarity	0.7	NPC256452
Remote Similarity	0.6983	NPC17497
Remote Similarity	0.6983	NPC305602
Remote Similarity	0.6935	NPC239854
Remote Similarity	0.6815	NPC226143
Remote Similarity	0.6809	NPC179224
Remote Similarity	0.6732	NPC66936
Remote Similarity	0.6721	NPC329430
Remote Similarity	0.6667	NPC469560
Remote Similarity	0.6644	NPC471123
Remote Similarity	0.6618	NPC220698
Remote Similarity	0.6543	NPC63047
Remote Similarity	0.6543	NPC475248
Remote Similarity	0.6541	NPC73644
Remote Similarity	0.6532	NPC185208
Remote Similarity	0.6532	NPC219573
Remote Similarity	0.6519	NPC222029
Remote Similarity	0.6512	NPC474695
Remote Similarity	0.6507	NPC162417
Remote Similarity	0.6507	NPC316104
Remote Similarity	0.6496	NPC104070
Remote Similarity	0.648	NPC239185
Remote Similarity	0.6475	NPC257490
Remote Similarity	0.6475	NPC475915
Remote Similarity	0.6471	NPC239357
Remote Similarity	0.6467	NPC471164
Remote Similarity	0.6462	NPC45033
Remote Similarity	0.6457	NPC476993
Remote Similarity	0.6454	NPC192533
Remote Similarity	0.6454	NPC285394
Remote Similarity	0.6452	NPC260233
Remote Similarity	0.6452	NPC472880
Remote Similarity	0.6449	NPC291962
Remote Similarity	0.6449	NPC177684
Remote Similarity	0.6446	NPC418308
Remote Similarity	0.6429	NPC134882
Remote Similarity	0.6429	NPC49994
Remote Similarity	0.6423	NPC473661
Remote Similarity	0.6423	NPC470545
Remote Similarity	0.6423	NPC323420
Remote Similarity	0.6423	NPC153885
Remote Similarity	0.6415	NPC104345
Remote Similarity	0.6405	NPC313850
Remote Similarity	0.6403	NPC161956
Remote Similarity	0.6403	NPC258531
Remote Similarity	0.6403	NPC112373
Remote Similarity	0.64	NPC130251
Remote Similarity	0.6395	NPC266425
Remote Similarity	0.6389	NPC473322
Remote Similarity	0.6377	NPC470546
Remote Similarity	0.6371	NPC246757
Remote Similarity	0.6371	NPC71140
Remote Similarity	0.6371	NPC291070
Remote Similarity	0.6371	NPC238219
Remote Similarity	0.6364	NPC322433
Remote Similarity	0.6364	NPC267262
Remote Similarity	0.635	NPC285926
Remote Similarity	0.635	NPC470544
Remote Similarity	0.635	NPC315276
Remote Similarity	0.635	NPC14672
Remote Similarity	0.6349	NPC265220
Remote Similarity	0.6341	NPC133461
Remote Similarity	0.6333	NPC83214
Remote Similarity	0.6329	NPC478076
Remote Similarity	0.6328	NPC109514
Remote Similarity	0.6324	NPC33742
Remote Similarity	0.6312	NPC268534
Remote Similarity	0.6311	NPC325709
Remote Similarity	0.6299	NPC75724
Remote Similarity	0.6296	NPC194881
Remote Similarity	0.6294	NPC470343
Remote Similarity	0.6294	NPC472244
Remote Similarity	0.629	NPC155232
Remote Similarity	0.629	NPC188844
Remote Similarity	0.629	NPC1682
Remote Similarity	0.629	NPC59677
Remote Similarity	0.6286	NPC302169
Remote Similarity	0.6286	NPC200964
Remote Similarity	0.6284	NPC474473
Remote Similarity	0.6276	NPC150863
Remote Similarity	0.6266	NPC117032
Remote Similarity	0.626	NPC19256
Remote Similarity	0.626	NPC476198
Remote Similarity	0.626	NPC277277
Remote Similarity	0.6259	NPC257390
Remote Similarity	0.6259	NPC207428
Remote Similarity	0.6259	NPC53044
Remote Similarity	0.625	NPC57051
Remote Similarity	0.625	NPC119326
Remote Similarity	0.625	NPC276949
Remote Similarity	0.625	NPC475427
Remote Similarity	0.625	NPC35850
Remote Similarity	0.6242	NPC300299
Remote Similarity	0.6241	NPC71684
Remote Similarity	0.624	NPC289883
Remote Similarity	0.6235	NPC286994
Remote Similarity	0.6235	NPC222524
Remote Similarity	0.6233	NPC314431
Remote Similarity	0.6233	NPC472245
Remote Similarity	0.6233	NPC280807
Remote Similarity	0.6224	NPC222466
Remote Similarity	0.6224	NPC22746
Remote Similarity	0.6222	NPC181390
Remote Similarity	0.6212	NPC473498
Remote Similarity	0.6211	NPC113946
Remote Similarity	0.621	NPC284475
Remote Similarity	0.621	NPC103346
Remote Similarity	0.6198	NPC258046
Remote Similarity	0.6198	NPC160339
Remote Similarity	0.6198	NPC307
Remote Similarity	0.6196	NPC469741
Remote Similarity	0.619	NPC255447
Remote Similarity	0.6181	NPC101719
Remote Similarity	0.6164	NPC111428
Remote Similarity	0.6163	NPC470205
Remote Similarity	0.6154	NPC246412
Remote Similarity	0.6149	NPC84317
Remote Similarity	0.6144	NPC186284
Remote Similarity	0.6144	NPC470301
Remote Similarity	0.6144	NPC301760
Remote Similarity	0.6144	NPC22082
Remote Similarity	0.6139	NPC473329
Remote Similarity	0.6131	NPC139085
Remote Similarity	0.6131	NPC214626
Remote Similarity	0.6131	NPC242269
Remote Similarity	0.6131	NPC251212
Remote Similarity	0.6129	NPC173413
Remote Similarity	0.6122	NPC200589
Remote Similarity	0.6121	NPC472106
Remote Similarity	0.6119	NPC470252
Remote Similarity	0.6111	NPC474974
Remote Similarity	0.6111	NPC322040
Remote Similarity	0.6108	NPC472118
Remote Similarity	0.6107	NPC471829
Remote Similarity	0.6107	NPC472691
Remote Similarity	0.6107	NPC475939
Remote Similarity	0.6107	NPC474866
Remote Similarity	0.6098	NPC153308
Remote Similarity	0.6098	NPC157778
Remote Similarity	0.6096	NPC152850
Remote Similarity	0.6096	NPC89923
Remote Similarity	0.6096	NPC71933
Remote Similarity	0.6096	NPC105114
Remote Similarity	0.6096	NPC239990
Remote Similarity	0.6094	NPC472258
Remote Similarity	0.6087	NPC113099
Remote Similarity	0.6087	NPC473297
Remote Similarity	0.6077	NPC474582
Remote Similarity	0.6077	NPC472879
Remote Similarity	0.6076	NPC109787
Remote Similarity	0.6074	NPC154478
Remote Similarity	0.6074	NPC276085
Remote Similarity	0.6074	NPC158854
Remote Similarity	0.6065	NPC469537
Remote Similarity	0.6057	NPC135601
Remote Similarity	0.6057	NPC141612
Remote Similarity	0.6057	NPC17273
Remote Similarity	0.6056	NPC179605
Remote Similarity	0.6056	NPC279385
Remote Similarity	0.6053	NPC122553
Remote Similarity	0.605	NPC12936
Remote Similarity	0.605	NPC273033
Remote Similarity	0.6048	NPC113307
Remote Similarity	0.6048	NPC471651
Remote Similarity	0.6048	NPC298115
Remote Similarity	0.6047	NPC322598
Remote Similarity	0.6042	NPC474082
Remote Similarity	0.6042	NPC175726
Remote Similarity	0.6037	NPC225319
Remote Similarity	0.6031	NPC291610
Remote Similarity	0.6029	NPC143173
Remote Similarity	0.6027	NPC136453
Remote Similarity	0.6016	NPC43945
Remote Similarity	0.6016	NPC69057
Remote Similarity	0.6015	NPC143516
Remote Similarity	0.6014	NPC103292
Remote Similarity	0.6	NPC243756
Remote Similarity	0.6	NPC472101
Remote Similarity	0.6	NPC154602
Remote Similarity	0.6	NPC472120
Remote Similarity	0.5989	NPC169387
Remote Similarity	0.5989	NPC477259
Remote Similarity	0.5988	NPC214960
Remote Similarity	0.5988	NPC279527
Remote Similarity	0.5988	NPC472114
Remote Similarity	0.5988	NPC472115
Remote Similarity	0.5986	NPC305717
Remote Similarity	0.5985	NPC247976
Remote Similarity	0.5974	NPC315051

Drug Structure

NPD3547 OpenBabel08211703112D 23 26 0 0 1 0 0 0 0 0999 V2000 4.7492 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1047 -3.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 -0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1615 -2.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 -0.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4761 -3.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -5.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -5.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -4.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -4.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 -2.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -3.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 -4.9169 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6039 -1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 -1.9563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7492 -3.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 -3.9300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7492 -2.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 -3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -3.9300 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0400 -3.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 -4.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 -1.2678 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 5 1 1 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 12 1 1 0 0 0 17 21 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 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	296.19
ALogP	-1.7838
MLogP	3.22
XLogP	3.702
HDA	3
HBD	0
Rotatable Bonds	1
TPSA	23.55
RO5 Violation	0