NPASS drugs

Drug Information

Drug ID:	NPD3551
Drug Name:	Praziquantel
Molecular Formula:	C19H24N2O2
Canonical SMILES:	O=C(N1CC(=O)N2C(C1)c1ccccc1CC2)C1CCCCC1
Standard InCHI:	InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
Standard InCHIKey:	FSVJFNAIGNNGKK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3551

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	146
0.1-0.2	1013
0.2-0.3	5986
0.3-0.4	14394
0.4-0.5	7265
0.5-0.6	1808
0.6-0.7	247
0.7-0.8	30
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	0.8796	NPC473418
Intermediate Similarity	0.7661	NPC314192
Intermediate Similarity	0.7559	NPC79698
Intermediate Similarity	0.7523	NPC470926
Intermediate Similarity	0.7459	NPC473573
Intermediate Similarity	0.7419	NPC220698
Intermediate Similarity	0.7348	NPC473962
Intermediate Similarity	0.7321	NPC256452
Intermediate Similarity	0.7302	NPC27833
Intermediate Similarity	0.7273	NPC126458
Intermediate Similarity	0.7227	NPC55529
Intermediate Similarity	0.7203	NPC167336
Intermediate Similarity	0.7203	NPC66936
Intermediate Similarity	0.72	NPC470545
Intermediate Similarity	0.7168	NPC329430
Intermediate Similarity	0.7165	NPC302169
Intermediate Similarity	0.7156	NPC305602
Intermediate Similarity	0.7156	NPC17497
Intermediate Similarity	0.7143	NPC45033
Intermediate Similarity	0.7143	NPC470546
Intermediate Similarity	0.7121	NPC473322
Intermediate Similarity	0.712	NPC470544
Intermediate Similarity	0.712	NPC285926
Intermediate Similarity	0.712	NPC315276
Intermediate Similarity	0.712	NPC14672
Intermediate Similarity	0.7109	NPC71684
Intermediate Similarity	0.7103	NPC104070
Intermediate Similarity	0.7094	NPC239854
Intermediate Similarity	0.709	NPC257390
Intermediate Similarity	0.7059	NPC476198
Intermediate Similarity	0.7031	NPC200964
Remote Similarity	0.6984	NPC239357
Remote Similarity	0.6983	NPC322598
Remote Similarity	0.696	NPC246904
Remote Similarity	0.696	NPC33742
Remote Similarity	0.6959	NPC222029
Remote Similarity	0.6947	NPC222466
Remote Similarity	0.693	NPC71140
Remote Similarity	0.6917	NPC89923
Remote Similarity	0.6917	NPC152850
Remote Similarity	0.6917	NPC71933
Remote Similarity	0.6917	NPC105114
Remote Similarity	0.6917	NPC239990
Remote Similarity	0.6894	NPC101719
Remote Similarity	0.6889	NPC255447
Remote Similarity	0.6884	NPC471123
Remote Similarity	0.688	NPC35850
Remote Similarity	0.688	NPC276949
Remote Similarity	0.6866	NPC111428
Remote Similarity	0.6861	NPC474473
Remote Similarity	0.6846	NPC475915
Remote Similarity	0.6842	NPC136453
Remote Similarity	0.6815	NPC200589
Remote Similarity	0.6809	NPC470301
Remote Similarity	0.6786	NPC469560
Remote Similarity	0.6777	NPC474695
Remote Similarity	0.6765	NPC157311
Remote Similarity	0.6757	NPC258046
Remote Similarity	0.6742	NPC175726
Remote Similarity	0.6742	NPC474082
Remote Similarity	0.6721	NPC473498
Remote Similarity	0.6715	NPC44805
Remote Similarity	0.6715	NPC8761
Remote Similarity	0.6696	NPC473661
Remote Similarity	0.6692	NPC22746
Remote Similarity	0.6638	NPC322040
Remote Similarity	0.6623	NPC104345
Remote Similarity	0.6617	NPC6975
Remote Similarity	0.661	NPC472258
Remote Similarity	0.6596	NPC132636
Remote Similarity	0.6579	NPC276085
Remote Similarity	0.6573	NPC22082
Remote Similarity	0.6573	NPC186284
Remote Similarity	0.6569	NPC179224
Remote Similarity	0.6529	NPC291610
Remote Similarity	0.6519	NPC242269
Remote Similarity	0.6503	NPC130251
Remote Similarity	0.6496	NPC469666
Remote Similarity	0.6471	NPC119326
Remote Similarity	0.6466	NPC202521
Remote Similarity	0.6458	NPC161069
Remote Similarity	0.6449	NPC271642
Remote Similarity	0.6444	NPC192533
Remote Similarity	0.6434	NPC163392
Remote Similarity	0.6434	NPC239762
Remote Similarity	0.6433	NPC63047
Remote Similarity	0.6433	NPC475248
Remote Similarity	0.6429	NPC158854
Remote Similarity	0.6429	NPC169016
Remote Similarity	0.6424	NPC478076
Remote Similarity	0.6423	NPC275467
Remote Similarity	0.6423	NPC319766
Remote Similarity	0.6405	NPC113946
Remote Similarity	0.6403	NPC130309
Remote Similarity	0.6391	NPC476990
Remote Similarity	0.6378	NPC319579
Remote Similarity	0.6376	NPC109787
Remote Similarity	0.6371	NPC67043
Remote Similarity	0.637	NPC209509
Remote Similarity	0.6364	NPC178662
Remote Similarity	0.6364	NPC98424
Remote Similarity	0.6364	NPC92784
Remote Similarity	0.6364	NPC470884
Remote Similarity	0.6364	NPC476133
Remote Similarity	0.6356	NPC474974
Remote Similarity	0.6355	NPC98976
Remote Similarity	0.635	NPC322433
Remote Similarity	0.6341	NPC471317
Remote Similarity	0.6339	NPC119677
Remote Similarity	0.6339	NPC474088
Remote Similarity	0.6327	NPC262077
Remote Similarity	0.6316	NPC226143
Remote Similarity	0.6312	NPC214626
Remote Similarity	0.6312	NPC251212
Remote Similarity	0.6312	NPC161861
Remote Similarity	0.6312	NPC139085
Remote Similarity	0.6311	NPC474582
Remote Similarity	0.6309	NPC254798
Remote Similarity	0.6306	NPC472106
Remote Similarity	0.6296	NPC252878
Remote Similarity	0.6296	NPC213126
Remote Similarity	0.6296	NPC84281
Remote Similarity	0.6296	NPC169485
Remote Similarity	0.6296	NPC291027
Remote Similarity	0.6296	NPC317474
Remote Similarity	0.6294	NPC127741
Remote Similarity	0.6284	NPC138775
Remote Similarity	0.6282	NPC472120
Remote Similarity	0.6282	NPC472101
Remote Similarity	0.6282	NPC194881
Remote Similarity	0.6276	NPC263493
Remote Similarity	0.6276	NPC269398
Remote Similarity	0.6275	NPC473297
Remote Similarity	0.6268	NPC162417
Remote Similarity	0.6268	NPC248283
Remote Similarity	0.6268	NPC316104
Remote Similarity	0.6268	NPC266425
Remote Similarity	0.6266	NPC472114
Remote Similarity	0.6266	NPC472115
Remote Similarity	0.626	NPC329375
Remote Similarity	0.6259	NPC471680
Remote Similarity	0.625	NPC316906
Remote Similarity	0.625	NPC46427
Remote Similarity	0.6241	NPC325479
Remote Similarity	0.6241	NPC53044
Remote Similarity	0.624	NPC143516
Remote Similarity	0.6234	NPC29285
Remote Similarity	0.6233	NPC301760
Remote Similarity	0.6233	NPC139326
Remote Similarity	0.6233	NPC471164
Remote Similarity	0.623	NPC12730
Remote Similarity	0.6225	NPC233702
Remote Similarity	0.6225	NPC473329
Remote Similarity	0.6224	NPC118099
Remote Similarity	0.6224	NPC476102
Remote Similarity	0.6224	NPC293377
Remote Similarity	0.6224	NPC474811
Remote Similarity	0.6224	NPC475598
Remote Similarity	0.6224	NPC273907
Remote Similarity	0.6224	NPC474855
Remote Similarity	0.6224	NPC79465
Remote Similarity	0.6224	NPC475318
Remote Similarity	0.6224	NPC49577
Remote Similarity	0.6224	NPC474787
Remote Similarity	0.6224	NPC151706
Remote Similarity	0.6224	NPC9687
Remote Similarity	0.6224	NPC90194
Remote Similarity	0.6224	NPC76785
Remote Similarity	0.6224	NPC260045
Remote Similarity	0.6222	NPC257490
Remote Similarity	0.6218	NPC291070
Remote Similarity	0.6218	NPC246757
Remote Similarity	0.6218	NPC73644
Remote Similarity	0.6218	NPC225319
Remote Similarity	0.6214	NPC300315
Remote Similarity	0.621	NPC164859
Remote Similarity	0.6207	NPC46098
Remote Similarity	0.6207	NPC307357
Remote Similarity	0.6207	NPC268841
Remote Similarity	0.6204	NPC285394
Remote Similarity	0.6198	NPC122493
Remote Similarity	0.6198	NPC10781
Remote Similarity	0.6198	NPC293628
Remote Similarity	0.6194	NPC177684
Remote Similarity	0.6194	NPC291962
Remote Similarity	0.619	NPC474804
Remote Similarity	0.619	NPC471447
Remote Similarity	0.619	NPC52748
Remote Similarity	0.619	NPC474973
Remote Similarity	0.619	NPC130898
Remote Similarity	0.6181	NPC68865
Remote Similarity	0.6174	NPC313850
Remote Similarity	0.6174	NPC125852
Remote Similarity	0.6174	NPC16188
Remote Similarity	0.617	NPC120251
Remote Similarity	0.6161	NPC231986
Remote Similarity	0.6154	NPC474584
Remote Similarity	0.6154	NPC298115
Remote Similarity	0.6149	NPC469537
Remote Similarity	0.6149	NPC5620

Drug Structure

NPD3551 OpenBabel08211703112D 23 26 0 0 1 0 0 0 0 0999 V2000 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 2.5981 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 -3.4641 0.0000 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 1.7321 -0.0000 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 -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 1.7321 1.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 3 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 -2.5981 1.5000 0.0000 C 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 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 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 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000695
DrugBank	DB01058
ChEMBL	CHEMBL976
IUPHAR/BPS
PharmaGKB	PA164764583
KEGG Drug	D00471
PubChem CID	4891
ChEBI	91583
CAS Number	55268-74-1

Drug Properties

Molecular Weight	312.18
ALogP	-1.7405
MLogP	3.11
XLogP	3.651
HDA	4
HBD	0
Rotatable Bonds	2
TPSA	40.62
RO5 Violation	0