NPASS drugs

Drug Information

Drug ID:	NPD6311
Drug Name:	Trospium
Molecular Formula:	C25H30NO3
Canonical SMILES:	O=C(C(c1ccccc1)(c1ccccc1)O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]12CCCC1
Standard InCHI:	InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23+
Standard InCHIKey:	OYYDSUSKLWTMMQ-JKHIJQBDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6311

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	101
0.1-0.2	544
0.2-0.3	1357
0.3-0.4	4423
0.4-0.5	10627
0.5-0.6	12190
0.6-0.7	1606
0.7-0.8	35
0.8-0.85	6
0.85-0.9	0
0.9-0.95	1
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	0.9134	NPC65310
Intermediate Similarity	0.8244	NPC213126
Intermediate Similarity	0.8244	NPC84281
Intermediate Similarity	0.8244	NPC317474
Intermediate Similarity	0.8244	NPC291027
Intermediate Similarity	0.8244	NPC169485
Intermediate Similarity	0.806	NPC474847
Intermediate Similarity	0.7985	NPC285394
Intermediate Similarity	0.7836	NPC26285
Intermediate Similarity	0.7826	NPC69496
Intermediate Similarity	0.7795	NPC65855
Intermediate Similarity	0.7795	NPC292758
Intermediate Similarity	0.7786	NPC313663
Intermediate Similarity	0.7676	NPC151706
Intermediate Similarity	0.7676	NPC474855
Intermediate Similarity	0.7676	NPC474787
Intermediate Similarity	0.7676	NPC76785
Intermediate Similarity	0.7676	NPC90194
Intermediate Similarity	0.7676	NPC474811
Intermediate Similarity	0.7676	NPC49577
Intermediate Similarity	0.7676	NPC260045
Intermediate Similarity	0.7676	NPC79465
Intermediate Similarity	0.7676	NPC476102
Intermediate Similarity	0.7676	NPC9687
Intermediate Similarity	0.7676	NPC475318
Intermediate Similarity	0.7676	NPC118099
Intermediate Similarity	0.7676	NPC293377
Intermediate Similarity	0.7676	NPC475598
Intermediate Similarity	0.7676	NPC273907
Intermediate Similarity	0.766	NPC233910
Intermediate Similarity	0.766	NPC245836
Intermediate Similarity	0.7448	NPC281104
Intermediate Similarity	0.7385	NPC158854
Intermediate Similarity	0.7323	NPC160382
Intermediate Similarity	0.7181	NPC251439
Intermediate Similarity	0.7163	NPC4974
Intermediate Similarity	0.7143	NPC160548
Intermediate Similarity	0.7143	NPC210529
Intermediate Similarity	0.7143	NPC175852
Intermediate Similarity	0.7063	NPC210950
Intermediate Similarity	0.7063	NPC199738
Intermediate Similarity	0.7015	NPC158282
Remote Similarity	0.6993	NPC79608
Remote Similarity	0.6986	NPC45191
Remote Similarity	0.698	NPC316906
Remote Similarity	0.6972	NPC471466
Remote Similarity	0.6934	NPC210531
Remote Similarity	0.6929	NPC80150
Remote Similarity	0.6929	NPC190663
Remote Similarity	0.6928	NPC262077
Remote Similarity	0.6923	NPC162104
Remote Similarity	0.6897	NPC213969
Remote Similarity	0.6897	NPC165726
Remote Similarity	0.689	NPC35345
Remote Similarity	0.6883	NPC475578
Remote Similarity	0.6875	NPC136453
Remote Similarity	0.6875	NPC476033
Remote Similarity	0.6871	NPC257390
Remote Similarity	0.6871	NPC469479
Remote Similarity	0.6863	NPC209509
Remote Similarity	0.6853	NPC14141
Remote Similarity	0.6853	NPC307020
Remote Similarity	0.6842	NPC156648
Remote Similarity	0.6842	NPC57976
Remote Similarity	0.6835	NPC68967
Remote Similarity	0.6835	NPC76308
Remote Similarity	0.6835	NPC325295
Remote Similarity	0.6831	NPC160493
Remote Similarity	0.6828	NPC305717
Remote Similarity	0.6828	NPC71933
Remote Similarity	0.6828	NPC239990
Remote Similarity	0.6828	NPC105114
Remote Similarity	0.6828	NPC89923
Remote Similarity	0.6828	NPC152850
Remote Similarity	0.6824	NPC329816
Remote Similarity	0.6807	NPC89831
Remote Similarity	0.68	NPC127741
Remote Similarity	0.6795	NPC94602
Remote Similarity	0.6795	NPC476757
Remote Similarity	0.6791	NPC281604
Remote Similarity	0.6788	NPC469505
Remote Similarity	0.6788	NPC172525
Remote Similarity	0.6786	NPC129624
Remote Similarity	0.6783	NPC108286
Remote Similarity	0.6781	NPC103605
Remote Similarity	0.6781	NPC81092
Remote Similarity	0.6776	NPC269398
Remote Similarity	0.6776	NPC263493
Remote Similarity	0.6774	NPC145113
Remote Similarity	0.6769	NPC214200
Remote Similarity	0.6769	NPC228400
Remote Similarity	0.6765	NPC234376
Remote Similarity	0.6763	NPC212891
Remote Similarity	0.6761	NPC476184
Remote Similarity	0.6761	NPC476281
Remote Similarity	0.6747	NPC474858
Remote Similarity	0.6742	NPC249067
Remote Similarity	0.6739	NPC469509
Remote Similarity	0.6736	NPC236981
Remote Similarity	0.6735	NPC301857
Remote Similarity	0.6733	NPC473360
Remote Similarity	0.6732	NPC161069
Remote Similarity	0.6727	NPC472115
Remote Similarity	0.6727	NPC472114
Remote Similarity	0.6726	NPC26108
Remote Similarity	0.6715	NPC265002
Remote Similarity	0.6709	NPC214239
Remote Similarity	0.6708	NPC93343
Remote Similarity	0.6707	NPC313757
Remote Similarity	0.6692	NPC167336
Remote Similarity	0.669	NPC280827
Remote Similarity	0.669	NPC243059
Remote Similarity	0.669	NPC57607
Remote Similarity	0.669	NPC476183
Remote Similarity	0.6689	NPC109580
Remote Similarity	0.6689	NPC157311
Remote Similarity	0.6688	NPC475128
Remote Similarity	0.6688	NPC204546
Remote Similarity	0.6688	NPC132771
Remote Similarity	0.6688	NPC476978
Remote Similarity	0.6686	NPC230098
Remote Similarity	0.6667	NPC317645
Remote Similarity	0.6667	NPC328824
Remote Similarity	0.6667	NPC472707
Remote Similarity	0.6667	NPC150712
Remote Similarity	0.6667	NPC137627
Remote Similarity	0.6667	NPC476278
Remote Similarity	0.6667	NPC329761
Remote Similarity	0.6667	NPC225648
Remote Similarity	0.6667	NPC35996
Remote Similarity	0.6667	NPC469927
Remote Similarity	0.6667	NPC474473
Remote Similarity	0.6667	NPC469666
Remote Similarity	0.6647	NPC473562
Remote Similarity	0.6647	NPC476749
Remote Similarity	0.6646	NPC476750
Remote Similarity	0.6645	NPC473922
Remote Similarity	0.6644	NPC44805
Remote Similarity	0.6644	NPC8761
Remote Similarity	0.6644	NPC275538
Remote Similarity	0.6642	NPC269340
Remote Similarity	0.664	NPC9822
Remote Similarity	0.6627	NPC278887
Remote Similarity	0.6627	NPC477462
Remote Similarity	0.6626	NPC471122
Remote Similarity	0.6624	NPC240848
Remote Similarity	0.6622	NPC217431
Remote Similarity	0.6621	NPC476241
Remote Similarity	0.6621	NPC476260
Remote Similarity	0.6617	NPC19136
Remote Similarity	0.6606	NPC63931
Remote Similarity	0.66	NPC108553
Remote Similarity	0.6599	NPC476353
Remote Similarity	0.6597	NPC142577
Remote Similarity	0.6596	NPC45794
Remote Similarity	0.6594	NPC48525
Remote Similarity	0.659	NPC474745
Remote Similarity	0.6581	NPC314388
Remote Similarity	0.6581	NPC315283
Remote Similarity	0.6579	NPC471265
Remote Similarity	0.6579	NPC471264
Remote Similarity	0.6579	NPC68865
Remote Similarity	0.6579	NPC6570
Remote Similarity	0.6577	NPC183722
Remote Similarity	0.6577	NPC120251
Remote Similarity	0.6575	NPC476179
Remote Similarity	0.6575	NPC47667
Remote Similarity	0.6575	NPC246166
Remote Similarity	0.6575	NPC295664
Remote Similarity	0.6575	NPC476125
Remote Similarity	0.6569	NPC95126
Remote Similarity	0.6569	NPC475002
Remote Similarity	0.6567	NPC269457
Remote Similarity	0.6567	NPC211551
Remote Similarity	0.6564	NPC211525
Remote Similarity	0.6564	NPC153694
Remote Similarity	0.6561	NPC260194
Remote Similarity	0.6561	NPC138775
Remote Similarity	0.6558	NPC469696
Remote Similarity	0.6558	NPC239770
Remote Similarity	0.6554	NPC296712
Remote Similarity	0.6549	NPC311091
Remote Similarity	0.6549	NPC471033
Remote Similarity	0.6549	NPC310467
Remote Similarity	0.6549	NPC237420
Remote Similarity	0.6545	NPC85651
Remote Similarity	0.6541	NPC255676
Remote Similarity	0.6538	NPC5620
Remote Similarity	0.6538	NPC313867
Remote Similarity	0.6538	NPC270654
Remote Similarity	0.6538	NPC316008
Remote Similarity	0.6538	NPC289201
Remote Similarity	0.6536	NPC476133
Remote Similarity	0.6536	NPC172769
Remote Similarity	0.6536	NPC281470
Remote Similarity	0.6536	NPC124690
Remote Similarity	0.6536	NPC184195
Remote Similarity	0.6536	NPC178662
Remote Similarity	0.6536	NPC92784
Remote Similarity	0.6536	NPC470884

Drug Structure

NPD6311 OpenBabel08211709092D 30 34 0 0 1 0 0 0 0 0999 V2000 5.7360 0.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3206 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7360 1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5346 -0.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 -2.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7817 -1.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7376 0.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5346 1.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3333 0.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1889 -1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2982 -1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 0.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -0.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4314 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 -1.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 -0.7585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1636 1.0821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8414 -0.4353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5233 -0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 -1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6726 0.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 -1.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 -0.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -2.3452 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 2 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 15 26 1 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 21 13 1 6 0 0 0 21 26 1 0 0 0 0 22 14 1 6 0 0 0 22 26 1 0 0 0 0 23 29 1 6 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 M CHG 1 26 1 M END $$$$

External Identifiers

TTD	DAP000342
DrugBank	DB00209
ChEMBL	CHEMBL1888176
IUPHAR/BPS
PharmaGKB	PA164748976
KEGG Drug	D01103
PubChem CID
ChEBI	32270
CAS Number	47608-32-2

Drug Properties

Molecular Weight	392.22
ALogP	-4.1362
MLogP	3.77
XLogP	6.101
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	46.53
RO5 Violation	1