NPASS drugs

Drug Information

Drug ID:	NPD5121
Drug Name:	Clidinium
Molecular Formula:	C22H26NO3
Canonical SMILES:	O=C(C(c1ccccc1)(c1ccccc1)O)OC1C[N@+]2(C)CC[C@H]1CC2
Standard InCHI:	InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20?,23+
Standard InCHIKey:	HOOSGZJRQIVJSZ-NNBUQUNQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD5121

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	98
0.1-0.2	520
0.2-0.3	1308
0.3-0.4	4011
0.4-0.5	10871
0.5-0.6	12206
0.6-0.7	1818
0.7-0.8	56
0.8-0.85	2
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	0.8409	NPC65310
Intermediate Similarity	0.8309	NPC313663
Intermediate Similarity	0.7721	NPC285394
Intermediate Similarity	0.7704	NPC213126
Intermediate Similarity	0.7704	NPC317474
Intermediate Similarity	0.7704	NPC169485
Intermediate Similarity	0.7704	NPC291027
Intermediate Similarity	0.7704	NPC84281
Intermediate Similarity	0.7664	NPC474847
Intermediate Similarity	0.7656	NPC158854
Intermediate Similarity	0.7571	NPC69496
Intermediate Similarity	0.7535	NPC233910
Intermediate Similarity	0.7535	NPC245836
Intermediate Similarity	0.7519	NPC292758
Intermediate Similarity	0.7519	NPC65855
Intermediate Similarity	0.746	NPC160382
Intermediate Similarity	0.7431	NPC79465
Intermediate Similarity	0.7431	NPC90194
Intermediate Similarity	0.7431	NPC76785
Intermediate Similarity	0.7431	NPC9687
Intermediate Similarity	0.7431	NPC475318
Intermediate Similarity	0.7431	NPC118099
Intermediate Similarity	0.7431	NPC49577
Intermediate Similarity	0.7431	NPC293377
Intermediate Similarity	0.7431	NPC476102
Intermediate Similarity	0.7431	NPC273907
Intermediate Similarity	0.7431	NPC474787
Intermediate Similarity	0.7431	NPC474811
Intermediate Similarity	0.7431	NPC151706
Intermediate Similarity	0.7431	NPC475598
Intermediate Similarity	0.7431	NPC260045
Intermediate Similarity	0.7431	NPC474855
Intermediate Similarity	0.7286	NPC4974
Intermediate Similarity	0.7194	NPC26285
Intermediate Similarity	0.7183	NPC199738
Intermediate Similarity	0.7183	NPC71933
Intermediate Similarity	0.7183	NPC239990
Intermediate Similarity	0.7183	NPC89923
Intermediate Similarity	0.7183	NPC152850
Intermediate Similarity	0.7183	NPC210950
Intermediate Similarity	0.7183	NPC105114
Intermediate Similarity	0.7174	NPC80150
Intermediate Similarity	0.7174	NPC190663
Intermediate Similarity	0.7143	NPC160548
Intermediate Similarity	0.7143	NPC127741
Intermediate Similarity	0.7143	NPC210529
Intermediate Similarity	0.7143	NPC175852
Intermediate Similarity	0.7113	NPC136453
Intermediate Similarity	0.7095	NPC316906
Intermediate Similarity	0.7092	NPC471466
Intermediate Similarity	0.7092	NPC307020
Intermediate Similarity	0.7071	NPC160493
Intermediate Similarity	0.7034	NPC157311
Intermediate Similarity	0.7031	NPC316797
Intermediate Similarity	0.7015	NPC158282
Intermediate Similarity	0.7007	NPC212891
Intermediate Similarity	0.7	NPC476281
Intermediate Similarity	0.7	NPC476184
Remote Similarity	0.6986	NPC45191
Remote Similarity	0.6986	NPC44805
Remote Similarity	0.6986	NPC8761
Remote Similarity	0.698	NPC281104
Remote Similarity	0.6933	NPC472114
Remote Similarity	0.6933	NPC472115
Remote Similarity	0.6929	NPC476183
Remote Similarity	0.6928	NPC473354
Remote Similarity	0.6923	NPC162104
Remote Similarity	0.6923	NPC57607
Remote Similarity	0.6913	NPC68865
Remote Similarity	0.6912	NPC172525
Remote Similarity	0.6901	NPC476278
Remote Similarity	0.6901	NPC229234
Remote Similarity	0.6899	NPC214200
Remote Similarity	0.6899	NPC228400
Remote Similarity	0.6897	NPC103605
Remote Similarity	0.6897	NPC213969
Remote Similarity	0.6897	NPC165726
Remote Similarity	0.6897	NPC81092
Remote Similarity	0.6863	NPC473922
Remote Similarity	0.6853	NPC14141
Remote Similarity	0.6853	NPC476260
Remote Similarity	0.6853	NPC476241
Remote Similarity	0.6852	NPC471052
Remote Similarity	0.6852	NPC471053
Remote Similarity	0.6852	NPC471051
Remote Similarity	0.6842	NPC251439
Remote Similarity	0.6835	NPC45794
Remote Similarity	0.6826	NPC159767
Remote Similarity	0.6826	NPC26108
Remote Similarity	0.6826	NPC155506
Remote Similarity	0.6815	NPC475002
Remote Similarity	0.6815	NPC95126
Remote Similarity	0.681	NPC158900
Remote Similarity	0.6809	NPC243059
Remote Similarity	0.6809	NPC280827
Remote Similarity	0.6806	NPC476125
Remote Similarity	0.6806	NPC476179
Remote Similarity	0.68	NPC6570
Remote Similarity	0.68	NPC478140
Remote Similarity	0.6791	NPC281604
Remote Similarity	0.6786	NPC237420
Remote Similarity	0.6786	NPC310467
Remote Similarity	0.6783	NPC108286
Remote Similarity	0.6781	NPC296712
Remote Similarity	0.6781	NPC469666
Remote Similarity	0.6774	NPC145113
Remote Similarity	0.6774	NPC135121
Remote Similarity	0.6766	NPC137627
Remote Similarity	0.6766	NPC306804
Remote Similarity	0.6766	NPC273755
Remote Similarity	0.6765	NPC234376
Remote Similarity	0.6761	NPC314192
Remote Similarity	0.6757	NPC289415
Remote Similarity	0.6757	NPC319995
Remote Similarity	0.6757	NPC257390
Remote Similarity	0.6753	NPC209509
Remote Similarity	0.6744	NPC294951
Remote Similarity	0.6744	NPC471050
Remote Similarity	0.6744	NPC471049
Remote Similarity	0.6744	NPC471048
Remote Similarity	0.6743	NPC469437
Remote Similarity	0.6742	NPC249067
Remote Similarity	0.6739	NPC221275
Remote Similarity	0.6735	NPC301857
Remote Similarity	0.6732	NPC161069
Remote Similarity	0.6727	NPC294516
Remote Similarity	0.6727	NPC107938
Remote Similarity	0.6726	NPC279871
Remote Similarity	0.6726	NPC476227
Remote Similarity	0.6725	NPC476321
Remote Similarity	0.6716	NPC156648
Remote Similarity	0.6715	NPC128368
Remote Similarity	0.6715	NPC48525
Remote Similarity	0.6715	NPC265002
Remote Similarity	0.6714	NPC325295
Remote Similarity	0.6714	NPC169328
Remote Similarity	0.6714	NPC76308
Remote Similarity	0.6712	NPC470753
Remote Similarity	0.6712	NPC473220
Remote Similarity	0.6712	NPC305717
Remote Similarity	0.6712	NPC114096
Remote Similarity	0.6711	NPC307357
Remote Similarity	0.6711	NPC46098
Remote Similarity	0.6711	NPC268841
Remote Similarity	0.6707	NPC230611
Remote Similarity	0.6706	NPC45037
Remote Similarity	0.669	NPC295664
Remote Similarity	0.6688	NPC94602
Remote Similarity	0.6688	NPC132771
Remote Similarity	0.6686	NPC50016
Remote Similarity	0.6686	NPC129624
Remote Similarity	0.6686	NPC471526
Remote Similarity	0.6667	NPC317645
Remote Similarity	0.6667	NPC474544
Remote Similarity	0.6667	NPC472707
Remote Similarity	0.6667	NPC150712
Remote Similarity	0.6667	NPC148026
Remote Similarity	0.6667	NPC1986
Remote Similarity	0.6667	NPC329761
Remote Similarity	0.6667	NPC269398
Remote Similarity	0.6667	NPC225648
Remote Similarity	0.6667	NPC35996
Remote Similarity	0.6667	NPC263493
Remote Similarity	0.6647	NPC40234
Remote Similarity	0.6645	NPC477217
Remote Similarity	0.6645	NPC201244
Remote Similarity	0.6644	NPC470765
Remote Similarity	0.6644	NPC246913
Remote Similarity	0.6644	NPC275576
Remote Similarity	0.6643	NPC105141
Remote Similarity	0.6643	NPC242764
Remote Similarity	0.6643	NPC56634
Remote Similarity	0.6642	NPC136962
Remote Similarity	0.6642	NPC471188
Remote Similarity	0.664	NPC9822
Remote Similarity	0.6628	NPC329816
Remote Similarity	0.6627	NPC473402
Remote Similarity	0.6624	NPC105717
Remote Similarity	0.6623	NPC139326
Remote Similarity	0.6623	NPC57976
Remote Similarity	0.6623	NPC473360
Remote Similarity	0.6622	NPC217431
Remote Similarity	0.6621	NPC236981
Remote Similarity	0.6621	NPC138798
Remote Similarity	0.6619	NPC469509
Remote Similarity	0.6618	NPC24777
Remote Similarity	0.6617	NPC19136
Remote Similarity	0.6615	NPC322598
Remote Similarity	0.6608	NPC194671
Remote Similarity	0.6608	NPC269750
Remote Similarity	0.6607	NPC89831
Remote Similarity	0.6605	NPC56635
Remote Similarity	0.6603	NPC262077
Remote Similarity	0.6603	NPC81026
Remote Similarity	0.6601	NPC163392
Remote Similarity	0.6601	NPC239762
Remote Similarity	0.66	NPC108553
Remote Similarity	0.6599	NPC169913
Remote Similarity	0.6599	NPC476353
Remote Similarity	0.6597	NPC369

Drug Structure

NPD5121 OpenBabel08211706322D 27 30 0 0 1 0 0 0 0 0999 V2000 0.3854 -2.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 2.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6661 1.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 2.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2207 2.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0945 0.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5048 2.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1882 3.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4575 3.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5844 1.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 2.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 0.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 -0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -0.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 0.6670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6738 2.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5038 1.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9640 -0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7263 -0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 -1.5110 0.0000 N 0 3 1 0 0 0 0 0 0 0 0 0 -1.6778 -0.9219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 -0.7902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 0.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 -1.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 23 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 12 1 1 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 23 1 1 6 0 0 0 25 27 1 0 0 0 0 M CHG 1 23 1 M END $$$$

External Identifiers

TTD	DAP001117
DrugBank	DB00771
ChEMBL
IUPHAR/BPS
PharmaGKB	PA164781044
KEGG Drug
PubChem CID
ChEBI	3743
CAS Number	7020-55-5

Drug Properties

Molecular Weight	352.19
ALogP	-3.0756
MLogP	3.44
XLogP	5.037
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	46.53
RO5 Violation	1