NPASS drugs

Drug Information

Drug ID:	NPD5373
Drug Name:	Domiphen Bromide
Molecular Formula:	C22H40NO.BrH
Canonical SMILES:	CCCCCCCCCCCC[N+](CCOc1ccccc1)(C)C.[Br-]
Standard InCHI:	InChI=1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1
Standard InCHIKey:	OJIYIVCMRYCWSE-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5373

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	107
0.1-0.2	1683
0.2-0.3	7623
0.3-0.4	6031
0.4-0.5	7566
0.5-0.6	6909
0.6-0.7	899
0.7-0.8	70
0.8-0.85	0
0.85-0.9	1
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	0.9192	NPC313918
High Similarity	0.8785	NPC95977
Intermediate Similarity	0.7917	NPC255253
Intermediate Similarity	0.7739	NPC26524
Intermediate Similarity	0.7623	NPC328267
Intermediate Similarity	0.7583	NPC263835
Intermediate Similarity	0.7559	NPC274732
Intermediate Similarity	0.7523	NPC471576
Intermediate Similarity	0.75	NPC136112
Intermediate Similarity	0.75	NPC42383
Intermediate Similarity	0.75	NPC141739
Intermediate Similarity	0.75	NPC320242
Intermediate Similarity	0.7475	NPC124576
Intermediate Similarity	0.7451	NPC125306
Intermediate Similarity	0.7438	NPC321133
Intermediate Similarity	0.7424	NPC212850
Intermediate Similarity	0.7424	NPC83289
Intermediate Similarity	0.7424	NPC189724
Intermediate Similarity	0.7368	NPC186469
Intermediate Similarity	0.7358	NPC318429
Intermediate Similarity	0.7345	NPC470393
Intermediate Similarity	0.7323	NPC283079
Intermediate Similarity	0.7321	NPC192596
Intermediate Similarity	0.7304	NPC97811
Intermediate Similarity	0.7297	NPC316797
Intermediate Similarity	0.7282	NPC23837
Intermediate Similarity	0.7281	NPC473653
Intermediate Similarity	0.7281	NPC41594
Intermediate Similarity	0.7273	NPC470161
Intermediate Similarity	0.7273	NPC95755
Intermediate Similarity	0.7265	NPC166837
Intermediate Similarity	0.7257	NPC38079
Intermediate Similarity	0.7257	NPC108875
Intermediate Similarity	0.7232	NPC51633
Intermediate Similarity	0.7222	NPC110131
Intermediate Similarity	0.7213	NPC256369
Intermediate Similarity	0.7206	NPC247298
Intermediate Similarity	0.72	NPC211218
Intermediate Similarity	0.7197	NPC307682
Intermediate Similarity	0.7196	NPC71853
Intermediate Similarity	0.7193	NPC473855
Intermediate Similarity	0.7165	NPC218323
Intermediate Similarity	0.7156	NPC471581
Intermediate Similarity	0.7154	NPC471308
Intermediate Similarity	0.7154	NPC17388
Intermediate Similarity	0.7154	NPC97870
Intermediate Similarity	0.7154	NPC289330
Intermediate Similarity	0.7154	NPC247018
Intermediate Similarity	0.7154	NPC307123
Intermediate Similarity	0.7154	NPC160120
Intermediate Similarity	0.7154	NPC53596
Intermediate Similarity	0.713	NPC321956
Intermediate Similarity	0.713	NPC326801
Intermediate Similarity	0.7119	NPC21890
Intermediate Similarity	0.7109	NPC172403
Intermediate Similarity	0.7103	NPC99886
Intermediate Similarity	0.7103	NPC177844
Intermediate Similarity	0.7103	NPC8002
Intermediate Similarity	0.7103	NPC259134
Intermediate Similarity	0.7101	NPC245974
Intermediate Similarity	0.7075	NPC206876
Intermediate Similarity	0.7073	NPC43275
Intermediate Similarity	0.7069	NPC157473
Intermediate Similarity	0.7069	NPC151530
Intermediate Similarity	0.7023	NPC470392
Intermediate Similarity	0.7023	NPC471953
Intermediate Similarity	0.7015	NPC318591
Intermediate Similarity	0.7015	NPC231163
Intermediate Similarity	0.7009	NPC146530
Intermediate Similarity	0.7008	NPC95733
Intermediate Similarity	0.7008	NPC62101
Intermediate Similarity	0.7	NPC195902
Remote Similarity	0.6991	NPC289381
Remote Similarity	0.6991	NPC155847
Remote Similarity	0.6984	NPC298486
Remote Similarity	0.6983	NPC176971
Remote Similarity	0.6957	NPC283546
Remote Similarity	0.6953	NPC29477
Remote Similarity	0.6953	NPC124776
Remote Similarity	0.6949	NPC24777
Remote Similarity	0.6944	NPC302546
Remote Similarity	0.693	NPC307425
Remote Similarity	0.6929	NPC217277
Remote Similarity	0.6923	NPC471321
Remote Similarity	0.6923	NPC471306
Remote Similarity	0.6923	NPC258171
Remote Similarity	0.6903	NPC100870
Remote Similarity	0.6903	NPC314803
Remote Similarity	0.6903	NPC132725
Remote Similarity	0.6897	NPC473393
Remote Similarity	0.6897	NPC128730
Remote Similarity	0.6894	NPC118419
Remote Similarity	0.6885	NPC303370
Remote Similarity	0.6864	NPC309982
Remote Similarity	0.6861	NPC204546
Remote Similarity	0.6857	NPC296085
Remote Similarity	0.6852	NPC157213
Remote Similarity	0.6852	NPC47422
Remote Similarity	0.685	NPC471315
Remote Similarity	0.685	NPC471314
Remote Similarity	0.6846	NPC280736
Remote Similarity	0.6842	NPC266425
Remote Similarity	0.6842	NPC132308
Remote Similarity	0.6842	NPC325568
Remote Similarity	0.6842	NPC107101
Remote Similarity	0.6838	NPC326447
Remote Similarity	0.6815	NPC42793
Remote Similarity	0.6815	NPC231884
Remote Similarity	0.6815	NPC470249
Remote Similarity	0.6815	NPC167944
Remote Similarity	0.6786	NPC189908
Remote Similarity	0.678	NPC194034
Remote Similarity	0.6777	NPC165646
Remote Similarity	0.6774	NPC120075
Remote Similarity	0.6763	NPC135349
Remote Similarity	0.6754	NPC307039
Remote Similarity	0.6752	NPC17537
Remote Similarity	0.6752	NPC8302
Remote Similarity	0.675	NPC25067
Remote Similarity	0.675	NPC231251
Remote Similarity	0.675	NPC46844
Remote Similarity	0.675	NPC88868
Remote Similarity	0.6742	NPC196026
Remote Similarity	0.6742	NPC160193
Remote Similarity	0.6742	NPC200555
Remote Similarity	0.6741	NPC196708
Remote Similarity	0.6741	NPC11147
Remote Similarity	0.6738	NPC71629
Remote Similarity	0.6724	NPC179686
Remote Similarity	0.6724	NPC12870
Remote Similarity	0.6724	NPC24327
Remote Similarity	0.6723	NPC291837
Remote Similarity	0.6696	NPC214200
Remote Similarity	0.6696	NPC13755
Remote Similarity	0.6696	NPC228400
Remote Similarity	0.6695	NPC113457
Remote Similarity	0.6694	NPC55300
Remote Similarity	0.6694	NPC269340
Remote Similarity	0.6694	NPC258992
Remote Similarity	0.6693	NPC318357
Remote Similarity	0.6692	NPC70485
Remote Similarity	0.6691	NPC106606
Remote Similarity	0.669	NPC203424
Remote Similarity	0.669	NPC206372
Remote Similarity	0.6667	NPC474272
Remote Similarity	0.6667	NPC307020
Remote Similarity	0.6667	NPC175298
Remote Similarity	0.6644	NPC233926
Remote Similarity	0.6643	NPC214239
Remote Similarity	0.6642	NPC193528
Remote Similarity	0.6642	NPC220923
Remote Similarity	0.6641	NPC301713
Remote Similarity	0.6641	NPC211992
Remote Similarity	0.664	NPC323948
Remote Similarity	0.6639	NPC142297
Remote Similarity	0.6638	NPC84325
Remote Similarity	0.6638	NPC300166
Remote Similarity	0.6615	NPC272463
Remote Similarity	0.6614	NPC471504
Remote Similarity	0.6614	NPC473290
Remote Similarity	0.6613	NPC10286
Remote Similarity	0.6613	NPC213
Remote Similarity	0.661	NPC475269
Remote Similarity	0.661	NPC238115
Remote Similarity	0.66	NPC254700
Remote Similarity	0.6594	NPC470250
Remote Similarity	0.6594	NPC231572
Remote Similarity	0.6593	NPC169766
Remote Similarity	0.6591	NPC251571
Remote Similarity	0.6591	NPC153990
Remote Similarity	0.6587	NPC293424
Remote Similarity	0.6585	NPC264782
Remote Similarity	0.6583	NPC201959
Remote Similarity	0.6581	NPC305205
Remote Similarity	0.6581	NPC298224
Remote Similarity	0.6573	NPC324081
Remote Similarity	0.6569	NPC470248
Remote Similarity	0.6569	NPC99078
Remote Similarity	0.6562	NPC83279
Remote Similarity	0.6557	NPC266932
Remote Similarity	0.6555	NPC231705
Remote Similarity	0.6552	NPC47672
Remote Similarity	0.6549	NPC16649
Remote Similarity	0.6549	NPC9373
Remote Similarity	0.6549	NPC114325
Remote Similarity	0.6549	NPC110337
Remote Similarity	0.6547	NPC314682
Remote Similarity	0.6544	NPC29650
Remote Similarity	0.6541	NPC155838
Remote Similarity	0.6538	NPC315632
Remote Similarity	0.6535	NPC172253
Remote Similarity	0.6535	NPC59561
Remote Similarity	0.6535	NPC163036
Remote Similarity	0.6535	NPC32152
Remote Similarity	0.6535	NPC98748
Remote Similarity	0.6532	NPC235250
Remote Similarity	0.6529	NPC258056
Remote Similarity	0.6529	NPC149545
Remote Similarity	0.6529	NPC259554
Remote Similarity	0.6528	NPC76412

Drug Structure

NPD5373 OpenBabel08211706322D 25 24 0 0 0 0 0 0 0 0999 V2000 12.9641 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9641 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -9.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.8301 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0981 -7.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3012 -7.4382 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 1 0 0 0 0 M CHG 2 23 1 25 -1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	334.31
ALogP	-4.1873
MLogP	3.66
XLogP	8.127
HDA	0
HBD	0
Rotatable Bonds	18
TPSA	9.23
RO5 Violation	2