NPASS drugs

Drug Information

Drug ID:	NPD4685
Drug Name:	Cimetropium
Molecular Formula:	C21H28NO4
Canonical SMILES:	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)CC1CC1)O3
Standard InCHI:	InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1
Standard InCHIKey:	QVVOZYKELHAIPX-WVHCHWADSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4685

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	90
0.1-0.2	483
0.2-0.3	1262
0.3-0.4	4022
0.4-0.5	13676
0.5-0.6	10350
0.6-0.7	949
0.7-0.8	49
0.8-0.85	0
0.85-0.9	1
0.9-0.95	5
0.95-1	3

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	0.9841	NPC233910
High Similarity	0.9841	NPC245836
High Similarity	0.9603	NPC69496
High Similarity	0.9048	NPC213126
High Similarity	0.9048	NPC291027
High Similarity	0.9048	NPC84281
High Similarity	0.9048	NPC317474
High Similarity	0.9048	NPC169485
High Similarity	0.8984	NPC474847
Intermediate Similarity	0.7941	NPC65310
Intermediate Similarity	0.7639	NPC281104
Intermediate Similarity	0.7603	NPC57976
Intermediate Similarity	0.75	NPC80150
Intermediate Similarity	0.7462	NPC158854
Intermediate Similarity	0.7391	NPC26285
Intermediate Similarity	0.732	NPC162104
Intermediate Similarity	0.7285	NPC145113
Intermediate Similarity	0.726	NPC151706
Intermediate Similarity	0.726	NPC9687
Intermediate Similarity	0.726	NPC476102
Intermediate Similarity	0.726	NPC90194
Intermediate Similarity	0.726	NPC475318
Intermediate Similarity	0.726	NPC49577
Intermediate Similarity	0.726	NPC293377
Intermediate Similarity	0.726	NPC76785
Intermediate Similarity	0.726	NPC118099
Intermediate Similarity	0.726	NPC474811
Intermediate Similarity	0.726	NPC475598
Intermediate Similarity	0.726	NPC474855
Intermediate Similarity	0.726	NPC79465
Intermediate Similarity	0.726	NPC474787
Intermediate Similarity	0.726	NPC260045
Intermediate Similarity	0.726	NPC273907
Intermediate Similarity	0.7248	NPC161069
Intermediate Similarity	0.7246	NPC190663
Intermediate Similarity	0.7226	NPC310467
Intermediate Similarity	0.72	NPC476978
Intermediate Similarity	0.7181	NPC263493
Intermediate Similarity	0.7181	NPC269398
Intermediate Similarity	0.7171	NPC225648
Intermediate Similarity	0.7171	NPC329761
Intermediate Similarity	0.7163	NPC285394
Intermediate Similarity	0.7153	NPC169328
Intermediate Similarity	0.7143	NPC160493
Intermediate Similarity	0.7123	NPC313663
Intermediate Similarity	0.7122	NPC478014
Intermediate Similarity	0.7122	NPC478015
Intermediate Similarity	0.7122	NPC478016
Intermediate Similarity	0.7113	NPC47667
Intermediate Similarity	0.7059	NPC138775
Intermediate Similarity	0.7039	NPC5620
Intermediate Similarity	0.7039	NPC209509
Intermediate Similarity	0.7007	NPC188010
Intermediate Similarity	0.7006	NPC68967
Intermediate Similarity	0.7	NPC477061
Intermediate Similarity	0.7	NPC45777
Intermediate Similarity	0.7	NPC163392
Intermediate Similarity	0.7	NPC239762
Remote Similarity	0.6993	NPC317163
Remote Similarity	0.698	NPC471265
Remote Similarity	0.698	NPC471264
Remote Similarity	0.6972	NPC108286
Remote Similarity	0.6968	NPC94602
Remote Similarity	0.6968	NPC2501
Remote Similarity	0.6959	NPC248283
Remote Similarity	0.6947	NPC19136
Remote Similarity	0.6943	NPC122590
Remote Similarity	0.694	NPC292758
Remote Similarity	0.694	NPC65855
Remote Similarity	0.6939	NPC246079
Remote Similarity	0.6933	NPC470884
Remote Similarity	0.6933	NPC98424
Remote Similarity	0.6933	NPC476133
Remote Similarity	0.6933	NPC178662
Remote Similarity	0.6933	NPC92784
Remote Similarity	0.6897	NPC89923
Remote Similarity	0.6897	NPC71933
Remote Similarity	0.6897	NPC239990
Remote Similarity	0.6897	NPC152850
Remote Similarity	0.6897	NPC105114
Remote Similarity	0.6887	NPC268841
Remote Similarity	0.6887	NPC307357
Remote Similarity	0.6887	NPC46098
Remote Similarity	0.6875	NPC297145
Remote Similarity	0.6875	NPC197743
Remote Similarity	0.6867	NPC127741
Remote Similarity	0.6859	NPC129666
Remote Similarity	0.6849	NPC81092
Remote Similarity	0.6849	NPC103605
Remote Similarity	0.6842	NPC474111
Remote Similarity	0.6842	NPC329705
Remote Similarity	0.6828	NPC136453
Remote Similarity	0.6822	NPC322598
Remote Similarity	0.6807	NPC474858
Remote Similarity	0.6806	NPC138798
Remote Similarity	0.6797	NPC139326
Remote Similarity	0.6797	NPC251439
Remote Similarity	0.6786	NPC477462
Remote Similarity	0.6784	NPC329816
Remote Similarity	0.6774	NPC314358
Remote Similarity	0.6772	NPC214239
Remote Similarity	0.6767	NPC476198
Remote Similarity	0.6757	NPC157311
Remote Similarity	0.6755	NPC478140
Remote Similarity	0.6753	NPC52748
Remote Similarity	0.6753	NPC471516
Remote Similarity	0.6746	NPC475427
Remote Similarity	0.6744	NPC477767
Remote Similarity	0.6738	NPC237420
Remote Similarity	0.6736	NPC474082
Remote Similarity	0.6736	NPC6975
Remote Similarity	0.6736	NPC175726
Remote Similarity	0.6736	NPC35996
Remote Similarity	0.6731	NPC260194
Remote Similarity	0.6731	NPC135121
Remote Similarity	0.6711	NPC44805
Remote Similarity	0.6711	NPC246913
Remote Similarity	0.6711	NPC8761
Remote Similarity	0.671	NPC313867
Remote Similarity	0.671	NPC316008
Remote Similarity	0.6705	NPC473562
Remote Similarity	0.669	NPC307020
Remote Similarity	0.6688	NPC471821
Remote Similarity	0.6688	NPC471820
Remote Similarity	0.6688	NPC240848
Remote Similarity	0.6667	NPC252878
Remote Similarity	0.6667	NPC262077
Remote Similarity	0.6667	NPC262216
Remote Similarity	0.6667	NPC475978
Remote Similarity	0.6667	NPC474112
Remote Similarity	0.6667	NPC287401
Remote Similarity	0.6667	NPC474820
Remote Similarity	0.6667	NPC319766
Remote Similarity	0.6647	NPC35345
Remote Similarity	0.6646	NPC73644
Remote Similarity	0.6645	NPC314388
Remote Similarity	0.6645	NPC315283
Remote Similarity	0.6645	NPC68865
Remote Similarity	0.6645	NPC475128
Remote Similarity	0.6644	NPC477249
Remote Similarity	0.6644	NPC4974
Remote Similarity	0.6644	NPC477248
Remote Similarity	0.6643	NPC197470
Remote Similarity	0.6643	NPC210531
Remote Similarity	0.6642	NPC67043
Remote Similarity	0.6627	NPC293255
Remote Similarity	0.6627	NPC298851
Remote Similarity	0.6627	NPC137627
Remote Similarity	0.6627	NPC210415
Remote Similarity	0.6627	NPC21752
Remote Similarity	0.6627	NPC181138
Remote Similarity	0.6627	NPC276993
Remote Similarity	0.6625	NPC473341
Remote Similarity	0.6623	NPC469427
Remote Similarity	0.6623	NPC477680
Remote Similarity	0.6623	NPC469426
Remote Similarity	0.6622	NPC469666
Remote Similarity	0.6621	NPC46427
Remote Similarity	0.662	NPC314992
Remote Similarity	0.6619	NPC87069
Remote Similarity	0.6607	NPC475123
Remote Similarity	0.6607	NPC475204
Remote Similarity	0.6606	NPC476750
Remote Similarity	0.6603	NPC477217
Remote Similarity	0.6603	NPC201244
Remote Similarity	0.6599	NPC79608
Remote Similarity	0.6599	NPC476033
Remote Similarity	0.6597	NPC202521
Remote Similarity	0.6594	NPC269340
Remote Similarity	0.6591	NPC94487
Remote Similarity	0.6591	NPC214200
Remote Similarity	0.6591	NPC228400
Remote Similarity	0.659	NPC309692
Remote Similarity	0.6588	NPC471165
Remote Similarity	0.6585	NPC476194
Remote Similarity	0.6584	NPC275839
Remote Similarity	0.6584	NPC470902
Remote Similarity	0.6582	NPC473541
Remote Similarity	0.6582	NPC105717
Remote Similarity	0.6581	NPC176226
Remote Similarity	0.6565	NPC271475
Remote Similarity	0.6564	NPC217801
Remote Similarity	0.6562	NPC470274
Remote Similarity	0.6558	NPC476259
Remote Similarity	0.6552	NPC477159
Remote Similarity	0.655	NPC476441
Remote Similarity	0.655	NPC129624
Remote Similarity	0.6547	NPC273814
Remote Similarity	0.6538	NPC204546
Remote Similarity	0.6531	NPC244454
Remote Similarity	0.6528	NPC476990
Remote Similarity	0.6527	NPC469479
Remote Similarity	0.6527	NPC472106
Remote Similarity	0.6524	NPC211525
Remote Similarity	0.6524	NPC153694
Remote Similarity	0.6519	NPC321670
Remote Similarity	0.6519	NPC474307
Remote Similarity	0.6515	NPC12730
Remote Similarity	0.6512	NPC329992
Remote Similarity	0.651	NPC213969

Drug Structure

NPD4685 OpenBabel08211705262D 27 31 0 0 1 0 0 0 0 0999 V2000 1.9000 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 -0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 2.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 1.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 -0.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 1.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 0.1029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8347 0.4819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6887 0.2481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5446 1.3923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1427 1.1391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4356 1.8462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8347 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 0.4046 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 -1.6695 -0.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 1.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 2.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -1.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 16 1 0 0 0 0 15 25 1 1 0 0 0 16 12 1 1 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 6 0 0 0 18 20 1 0 0 0 0 18 22 1 6 0 0 0 19 20 1 0 0 0 0 19 26 1 6 0 0 0 20 26 1 6 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 27 1 0 0 0 0 M CHG 1 22 1 M END $$$$

External Identifiers

TTD
DrugBank	DB09271
ChEMBL	CHEMBL2110773
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07099
PubChem CID
ChEBI	135516
CAS Number	150521-16-7

Drug Properties

Molecular Weight	358.20
ALogP	-2.7915
MLogP	3.22
XLogP	3.043
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	59.06
RO5 Violation	0