NPASS drugs

Drug Information

Drug ID:	NPD3663
Drug Name:	Glycopyrrolate
Molecular Formula:	C19H28NO3
Canonical SMILES:	O=C(C(c1ccccc1)(C1CCCC1)O)OC1CC[N+](C1)(C)C
Standard InCHI:	InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1
Standard InCHIKey:	ANGKOCUUWGHLCE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3663

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	85
0.1-0.2	466
0.2-0.3	1250
0.3-0.4	3937
0.4-0.5	11883
0.5-0.6	11528
0.6-0.7	1669
0.7-0.8	66
0.8-0.85	5
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	0.874	NPC65310
Intermediate Similarity	0.8	NPC84281
Intermediate Similarity	0.8	NPC213126
Intermediate Similarity	0.8	NPC317474
Intermediate Similarity	0.8	NPC291027
Intermediate Similarity	0.8	NPC169485
Intermediate Similarity	0.7955	NPC474847
Intermediate Similarity	0.7852	NPC69496
Intermediate Similarity	0.781	NPC233910
Intermediate Similarity	0.781	NPC245836
Intermediate Similarity	0.7769	NPC160382
Intermediate Similarity	0.7698	NPC260045
Intermediate Similarity	0.7698	NPC476102
Intermediate Similarity	0.7698	NPC118099
Intermediate Similarity	0.7698	NPC49577
Intermediate Similarity	0.7698	NPC474855
Intermediate Similarity	0.7698	NPC474811
Intermediate Similarity	0.7698	NPC79465
Intermediate Similarity	0.7698	NPC475318
Intermediate Similarity	0.7698	NPC273907
Intermediate Similarity	0.7698	NPC474787
Intermediate Similarity	0.7698	NPC475598
Intermediate Similarity	0.7698	NPC293377
Intermediate Similarity	0.7698	NPC9687
Intermediate Similarity	0.7698	NPC76785
Intermediate Similarity	0.7698	NPC90194
Intermediate Similarity	0.7698	NPC151706
Intermediate Similarity	0.7463	NPC26285
Intermediate Similarity	0.7438	NPC175852
Intermediate Similarity	0.7438	NPC210529
Intermediate Similarity	0.7438	NPC160548
Intermediate Similarity	0.7431	NPC251439
Intermediate Similarity	0.7429	NPC313663
Intermediate Similarity	0.7383	NPC162104
Intermediate Similarity	0.7313	NPC190663
Intermediate Similarity	0.7313	NPC80150
Intermediate Similarity	0.7266	NPC213969
Intermediate Similarity	0.7266	NPC165726
Intermediate Similarity	0.7266	NPC158854
Intermediate Similarity	0.7259	NPC476281
Intermediate Similarity	0.7259	NPC476184
Intermediate Similarity	0.7241	NPC263493
Intermediate Similarity	0.7241	NPC269398
Intermediate Similarity	0.723	NPC145113
Intermediate Similarity	0.7226	NPC285394
Intermediate Similarity	0.7226	NPC471466
Intermediate Similarity	0.7222	NPC281104
Intermediate Similarity	0.7206	NPC160493
Intermediate Similarity	0.7192	NPC57976
Intermediate Similarity	0.7185	NPC476183
Intermediate Similarity	0.7153	NPC476278
Intermediate Similarity	0.7143	NPC472707
Intermediate Similarity	0.7143	NPC19136
Intermediate Similarity	0.7121	NPC469509
Intermediate Similarity	0.7114	NPC329761
Intermediate Similarity	0.7114	NPC225648
Intermediate Similarity	0.7101	NPC476260
Intermediate Similarity	0.7101	NPC476241
Intermediate Similarity	0.7068	NPC210531
Intermediate Similarity	0.705	NPC476179
Intermediate Similarity	0.705	NPC476125
Intermediate Similarity	0.704	NPC228400
Intermediate Similarity	0.704	NPC214200
Intermediate Similarity	0.7034	NPC471265
Intermediate Similarity	0.7034	NPC68865
Intermediate Similarity	0.7034	NPC471264
Intermediate Similarity	0.7029	NPC108286
Intermediate Similarity	0.7029	NPC469927
Intermediate Similarity	0.7027	NPC204546
Intermediate Similarity	0.7023	NPC269340
Intermediate Similarity	0.7	NPC65855
Intermediate Similarity	0.7	NPC292758
Remote Similarity	0.6986	NPC92784
Remote Similarity	0.6986	NPC178662
Remote Similarity	0.6986	NPC470884
Remote Similarity	0.6986	NPC98424
Remote Similarity	0.6986	NPC476133
Remote Similarity	0.6981	NPC469479
Remote Similarity	0.698	NPC209509
Remote Similarity	0.698	NPC5620
Remote Similarity	0.697	NPC48525
Remote Similarity	0.6944	NPC233692
Remote Similarity	0.6942	NPC317645
Remote Similarity	0.6929	NPC246166
Remote Similarity	0.6929	NPC477249
Remote Similarity	0.6929	NPC477248
Remote Similarity	0.6929	NPC4974
Remote Similarity	0.6928	NPC214239
Remote Similarity	0.6923	NPC197743
Remote Similarity	0.6923	NPC297145
Remote Similarity	0.6918	NPC109580
Remote Similarity	0.6918	NPC200154
Remote Similarity	0.6918	NPC313757
Remote Similarity	0.6918	NPC472247
Remote Similarity	0.6918	NPC6570
Remote Similarity	0.6918	NPC127741
Remote Similarity	0.6913	NPC476978
Remote Similarity	0.6912	NPC310467
Remote Similarity	0.6912	NPC237420
Remote Similarity	0.6905	NPC316797
Remote Similarity	0.6901	NPC296712
Remote Similarity	0.6894	NPC469505
Remote Similarity	0.6894	NPC158282
Remote Similarity	0.689	NPC129624
Remote Similarity	0.6889	NPC212891
Remote Similarity	0.6887	NPC135121
Remote Similarity	0.6861	NPC472708
Remote Similarity	0.6857	NPC14141
Remote Similarity	0.6857	NPC236981
Remote Similarity	0.6849	NPC311492
Remote Similarity	0.6849	NPC28836
Remote Similarity	0.6846	NPC139326
Remote Similarity	0.6846	NPC161069
Remote Similarity	0.6842	NPC471821
Remote Similarity	0.6842	NPC471820
Remote Similarity	0.6842	NPC240848
Remote Similarity	0.6838	NPC76308
Remote Similarity	0.6838	NPC169328
Remote Similarity	0.6838	NPC325295
Remote Similarity	0.6831	NPC239990
Remote Similarity	0.6831	NPC89923
Remote Similarity	0.6831	NPC71933
Remote Similarity	0.6831	NPC105114
Remote Similarity	0.6831	NPC152850
Remote Similarity	0.6829	NPC26108
Remote Similarity	0.6828	NPC233860
Remote Similarity	0.6828	NPC239358
Remote Similarity	0.6824	NPC307357
Remote Similarity	0.6824	NPC46098
Remote Similarity	0.6824	NPC268841
Remote Similarity	0.6822	NPC321670
Remote Similarity	0.6821	NPC262077
Remote Similarity	0.6818	NPC476003
Remote Similarity	0.6806	NPC272946
Remote Similarity	0.6797	NPC129666
Remote Similarity	0.6797	NPC476757
Remote Similarity	0.6794	NPC469511
Remote Similarity	0.6794	NPC281604
Remote Similarity	0.6794	NPC83628
Remote Similarity	0.6794	NPC265407
Remote Similarity	0.6794	NPC31274
Remote Similarity	0.6791	NPC307651
Remote Similarity	0.6791	NPC474363
Remote Similarity	0.6791	NPC153053
Remote Similarity	0.6783	NPC103605
Remote Similarity	0.6783	NPC81092
Remote Similarity	0.6781	NPC477680
Remote Similarity	0.6781	NPC472248
Remote Similarity	0.6776	NPC475578
Remote Similarity	0.6772	NPC469481
Remote Similarity	0.6769	NPC136962
Remote Similarity	0.6767	NPC474314
Remote Similarity	0.6763	NPC56634
Remote Similarity	0.6761	NPC136453
Remote Similarity	0.6761	NPC79608
Remote Similarity	0.6759	NPC45191
Remote Similarity	0.6755	NPC316008
Remote Similarity	0.6755	NPC477217
Remote Similarity	0.6755	NPC313867
Remote Similarity	0.6755	NPC201244
Remote Similarity	0.6755	NPC473922
Remote Similarity	0.675	NPC322387
Remote Similarity	0.6746	NPC322598
Remote Similarity	0.6742	NPC326187
Remote Similarity	0.6736	NPC478147
Remote Similarity	0.6728	NPC472115
Remote Similarity	0.6728	NPC472114
Remote Similarity	0.6721	NPC70940
Remote Similarity	0.6721	NPC86670
Remote Similarity	0.6721	NPC84288
Remote Similarity	0.6721	NPC274455
Remote Similarity	0.6719	NPC154905
Remote Similarity	0.6719	NPC60373
Remote Similarity	0.6719	NPC327226
Remote Similarity	0.6719	NPC304873
Remote Similarity	0.6718	NPC249811
Remote Similarity	0.6718	NPC156648
Remote Similarity	0.6716	NPC128368
Remote Similarity	0.6715	NPC45794
Remote Similarity	0.6714	NPC142577
Remote Similarity	0.6713	NPC210950
Remote Similarity	0.6713	NPC199738
Remote Similarity	0.6713	NPC476353
Remote Similarity	0.6711	NPC81026
Remote Similarity	0.6711	NPC27721
Remote Similarity	0.6711	NPC314358
Remote Similarity	0.6707	NPC89831
Remote Similarity	0.6692	NPC475002
Remote Similarity	0.6692	NPC95126
Remote Similarity	0.6692	NPC476198
Remote Similarity	0.6691	NPC280827
Remote Similarity	0.6691	NPC243059
Remote Similarity	0.669	NPC57607
Remote Similarity	0.669	NPC157311
Remote Similarity	0.669	NPC475508
Remote Similarity	0.6689	NPC475413
Remote Similarity	0.6689	NPC314388
Remote Similarity	0.6689	NPC315283
Remote Similarity	0.6689	NPC477367
Remote Similarity	0.6689	NPC232888

Drug Structure

NPD3663 OpenBabel08211703112D 24 26 0 0 1 0 0 0 0 0999 V2000 -0.8660 0.5000 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 6.3495 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 -0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7617 0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1286 -2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 -2.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 -1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7273 -1.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -0.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2614 0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 -0.3135 0.0000 C 0 0 3 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 4.0704 1.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 -0.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 -1.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 M CHG 1 20 1 M END $$$$

External Identifiers

TTD	DCL000901; DAP001116
DrugBank
ChEMBL
IUPHAR/BPS	7459
PharmaGKB
KEGG Drug
PubChem CID	3494; 11693
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.21
ALogP	-2.7617
MLogP	3.11
XLogP	3.625
HDA	3
HBD	1
Rotatable Bonds	8
TPSA	46.53
RO5 Violation	0