NPASS drugs

Drug Information

Drug ID:	NPD5689
Drug Name:	propantheline
Molecular Formula:	C23H30NO3
Canonical SMILES:	O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C
Standard InCHI:	InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1
Standard InCHIKey:	VVWYOYDLCMFIEM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5689

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	128
0.1-0.2	802
0.2-0.3	2157
0.3-0.4	7189
0.4-0.5	6086
0.5-0.6	5637
0.6-0.7	8626
0.7-0.8	265
0.8-0.85	0
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	0.781	NPC255253
Intermediate Similarity	0.7746	NPC470392
Intermediate Similarity	0.7714	NPC161322
Intermediate Similarity	0.7704	NPC234956
Intermediate Similarity	0.7656	NPC326801
Intermediate Similarity	0.7634	NPC233238
Intermediate Similarity	0.763	NPC293424
Intermediate Similarity	0.7626	NPC107846
Intermediate Similarity	0.7571	NPC124776
Intermediate Similarity	0.7564	NPC476443
Intermediate Similarity	0.7564	NPC133817
Intermediate Similarity	0.7556	NPC45104
Intermediate Similarity	0.7552	NPC2989
Intermediate Similarity	0.7552	NPC475102
Intermediate Similarity	0.7537	NPC51345
Intermediate Similarity	0.7536	NPC314329
Intermediate Similarity	0.7535	NPC283079
Intermediate Similarity	0.75	NPC89630
Intermediate Similarity	0.7483	NPC238309
Intermediate Similarity	0.7465	NPC223807
Intermediate Similarity	0.7464	NPC322569
Intermediate Similarity	0.7453	NPC474858
Intermediate Similarity	0.7451	NPC214239
Intermediate Similarity	0.7445	NPC35744
Intermediate Similarity	0.7429	NPC320287
Intermediate Similarity	0.7391	NPC474874
Intermediate Similarity	0.7388	NPC109241
Intermediate Similarity	0.7385	NPC1065
Intermediate Similarity	0.7383	NPC265335
Intermediate Similarity	0.7365	NPC231163
Intermediate Similarity	0.7365	NPC318591
Intermediate Similarity	0.7348	NPC259554
Intermediate Similarity	0.7343	NPC298884
Intermediate Similarity	0.7333	NPC476191
Intermediate Similarity	0.7325	NPC56635
Intermediate Similarity	0.7324	NPC170749
Intermediate Similarity	0.7324	NPC88403
Intermediate Similarity	0.7324	NPC141739
Intermediate Similarity	0.7324	NPC136112
Intermediate Similarity	0.7319	NPC98748
Intermediate Similarity	0.7319	NPC54243
Intermediate Similarity	0.7319	NPC264976
Intermediate Similarity	0.7313	NPC280760
Intermediate Similarity	0.731	NPC228184
Intermediate Similarity	0.731	NPC469437
Intermediate Similarity	0.7308	NPC473855
Intermediate Similarity	0.7305	NPC309692
Intermediate Similarity	0.7297	NPC475011
Intermediate Similarity	0.7293	NPC95977
Intermediate Similarity	0.7285	NPC310370
Intermediate Similarity	0.7285	NPC183642
Intermediate Similarity	0.7273	NPC128321
Intermediate Similarity	0.7273	NPC227683
Intermediate Similarity	0.7267	NPC307883
Intermediate Similarity	0.7266	NPC168050
Intermediate Similarity	0.726	NPC470977
Intermediate Similarity	0.726	NPC196979
Intermediate Similarity	0.726	NPC470976
Intermediate Similarity	0.7255	NPC474599
Intermediate Similarity	0.7246	NPC32298
Intermediate Similarity	0.7234	NPC473464
Intermediate Similarity	0.7234	NPC476332
Intermediate Similarity	0.723	NPC196708
Intermediate Similarity	0.7229	NPC329992
Intermediate Similarity	0.7222	NPC264428
Intermediate Similarity	0.7222	NPC37512
Intermediate Similarity	0.7219	NPC79372
Intermediate Similarity	0.7218	NPC234639
Intermediate Similarity	0.7211	NPC119985
Intermediate Similarity	0.7211	NPC280476
Intermediate Similarity	0.7211	NPC266425
Intermediate Similarity	0.7208	NPC295696
Intermediate Similarity	0.7208	NPC71739
Intermediate Similarity	0.7203	NPC224657
Intermediate Similarity	0.7203	NPC2771
Intermediate Similarity	0.72	NPC318984
Intermediate Similarity	0.72	NPC241086
Intermediate Similarity	0.72	NPC317741
Intermediate Similarity	0.72	NPC328137
Intermediate Similarity	0.72	NPC282087
Intermediate Similarity	0.72	NPC259800
Intermediate Similarity	0.72	NPC471542
Intermediate Similarity	0.72	NPC318028
Intermediate Similarity	0.7194	NPC201284
Intermediate Similarity	0.7192	NPC183348
Intermediate Similarity	0.7192	NPC282230
Intermediate Similarity	0.7181	NPC106606
Intermediate Similarity	0.7174	NPC469954
Intermediate Similarity	0.7174	NPC217423
Intermediate Similarity	0.7172	NPC125887
Intermediate Similarity	0.7171	NPC155552
Intermediate Similarity	0.7162	NPC205915
Intermediate Similarity	0.7162	NPC54503
Intermediate Similarity	0.7162	NPC472591
Intermediate Similarity	0.7162	NPC55147
Intermediate Similarity	0.7161	NPC311144
Intermediate Similarity	0.7153	NPC474476
Intermediate Similarity	0.7152	NPC212850
Intermediate Similarity	0.7152	NPC189724
Intermediate Similarity	0.7152	NPC475028
Intermediate Similarity	0.7152	NPC476025
Intermediate Similarity	0.7152	NPC83289
Intermediate Similarity	0.7143	NPC193193
Intermediate Similarity	0.7143	NPC474200
Intermediate Similarity	0.7143	NPC258073
Intermediate Similarity	0.7143	NPC321133
Intermediate Similarity	0.7143	NPC15083
Intermediate Similarity	0.7143	NPC9373
Intermediate Similarity	0.7143	NPC31314
Intermediate Similarity	0.7143	NPC230951
Intermediate Similarity	0.7143	NPC189908
Intermediate Similarity	0.7143	NPC246214
Intermediate Similarity	0.7134	NPC95526
Intermediate Similarity	0.7133	NPC294156
Intermediate Similarity	0.7133	NPC307401
Intermediate Similarity	0.7133	NPC470162
Intermediate Similarity	0.7133	NPC75432
Intermediate Similarity	0.7133	NPC99854
Intermediate Similarity	0.7133	NPC474237
Intermediate Similarity	0.7133	NPC256015
Intermediate Similarity	0.7133	NPC223616
Intermediate Similarity	0.7133	NPC470163
Intermediate Similarity	0.7133	NPC111088
Intermediate Similarity	0.7132	NPC316797
Intermediate Similarity	0.7123	NPC66246
Intermediate Similarity	0.7123	NPC170546
Intermediate Similarity	0.7122	NPC152159
Intermediate Similarity	0.7119	NPC83019
Intermediate Similarity	0.7115	NPC211565
Intermediate Similarity	0.7115	NPC299011
Intermediate Similarity	0.7114	NPC176814
Intermediate Similarity	0.7114	NPC5310
Intermediate Similarity	0.7114	NPC68779
Intermediate Similarity	0.7114	NPC300776
Intermediate Similarity	0.7114	NPC4982
Intermediate Similarity	0.7114	NPC311339
Intermediate Similarity	0.7114	NPC34456
Intermediate Similarity	0.7109	NPC313918
Intermediate Similarity	0.7105	NPC71903
Intermediate Similarity	0.7105	NPC76312
Intermediate Similarity	0.7103	NPC41721
Intermediate Similarity	0.7101	NPC316062
Intermediate Similarity	0.7101	NPC329816
Intermediate Similarity	0.7101	NPC33717
Intermediate Similarity	0.7099	NPC38209
Intermediate Similarity	0.7097	NPC113770
Intermediate Similarity	0.7097	NPC132771
Intermediate Similarity	0.7097	NPC290038
Intermediate Similarity	0.7095	NPC474340
Intermediate Similarity	0.7095	NPC307289
Intermediate Similarity	0.7095	NPC175159
Intermediate Similarity	0.709	NPC149545
Intermediate Similarity	0.7089	NPC103116
Intermediate Similarity	0.7086	NPC197239
Intermediate Similarity	0.7086	NPC326860
Intermediate Similarity	0.7083	NPC165556
Intermediate Similarity	0.7083	NPC320242
Intermediate Similarity	0.7083	NPC470858
Intermediate Similarity	0.7083	NPC4164
Intermediate Similarity	0.7078	NPC197461
Intermediate Similarity	0.7078	NPC247298
Intermediate Similarity	0.7075	NPC278787
Intermediate Similarity	0.7071	NPC172253
Intermediate Similarity	0.7071	NPC59561
Intermediate Similarity	0.707	NPC308200
Intermediate Similarity	0.7068	NPC157473
Intermediate Similarity	0.7068	NPC151530
Intermediate Similarity	0.7067	NPC113295
Intermediate Similarity	0.7067	NPC125269
Intermediate Similarity	0.7067	NPC211386
Intermediate Similarity	0.7067	NPC66705
Intermediate Similarity	0.7067	NPC475029
Intermediate Similarity	0.7067	NPC476018
Intermediate Similarity	0.7066	NPC129578
Intermediate Similarity	0.7063	NPC473942
Intermediate Similarity	0.7063	NPC315807
Intermediate Similarity	0.7063	NPC470887
Intermediate Similarity	0.7063	NPC93730
Intermediate Similarity	0.7062	NPC204580
Intermediate Similarity	0.7059	NPC170812
Intermediate Similarity	0.7059	NPC475063
Intermediate Similarity	0.7059	NPC136095
Intermediate Similarity	0.7059	NPC475044
Intermediate Similarity	0.7055	NPC2596
Intermediate Similarity	0.7055	NPC176590
Intermediate Similarity	0.7051	NPC303185
Intermediate Similarity	0.7051	NPC184649
Intermediate Similarity	0.705	NPC76308
Intermediate Similarity	0.705	NPC325295
Intermediate Similarity	0.7047	NPC287533
Intermediate Similarity	0.7045	NPC475269
Intermediate Similarity	0.7044	NPC475890
Intermediate Similarity	0.7042	NPC475839
Intermediate Similarity	0.7042	NPC26285
Intermediate Similarity	0.7039	NPC73078
Intermediate Similarity	0.7039	NPC148738
Intermediate Similarity	0.7039	NPC259685
Intermediate Similarity	0.7039	NPC319870
Intermediate Similarity	0.7039	NPC327612
Intermediate Similarity	0.7039	NPC470709

Drug Structure

NPD5689 OpenBabel08211708292D 27 29 0 0 0 0 0 0 0 0999 V2000 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 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 0.8660 -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 0 0 0 0 0 0 0 0 0 0 -4.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 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 -2.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 13 21 2 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 27 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 M CHG 1 24 1 M END $$$$

External Identifiers

TTD	DAP001123
DrugBank	DB00782
ChEMBL	CHEMBL1180725
IUPHAR/BPS	329
PharmaGKB	PA164746224
KEGG Drug
PubChem CID	4934
ChEBI	8481
CAS Number	298-50-0

Drug Properties

Molecular Weight	368.22
ALogP	-1.6039
MLogP	3.55
XLogP	5.433
HDA	2
HBD	0
Rotatable Bonds	12
TPSA	35.53
RO5 Violation	1