NPASS drugs

Drug Information

Drug ID:	NPD2662
Drug Name:	Emedastine
Molecular Formula:	C17H26N4O
Canonical SMILES:	CCOCCn1c(nc2c1cccc2)N1CCCN(CC1)C
Standard InCHI:	InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
Standard InCHIKey:	KBUZBQVCBVDWKX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2662

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	398
0.1-0.2	11299
0.2-0.3	13469
0.3-0.4	2456
0.4-0.5	1809
0.5-0.6	1303
0.6-0.7	148
0.7-0.8	8
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	0.7857	NPC42483
Intermediate Similarity	0.7815	NPC216159
Intermediate Similarity	0.7414	NPC471609
Intermediate Similarity	0.7222	NPC114209
Intermediate Similarity	0.7212	NPC476297
Intermediate Similarity	0.7168	NPC317054
Intermediate Similarity	0.7108	NPC120070
Intermediate Similarity	0.7083	NPC300238
Remote Similarity	0.6993	NPC75999
Remote Similarity	0.6988	NPC469975
Remote Similarity	0.6944	NPC476341
Remote Similarity	0.6914	NPC314557
Remote Similarity	0.6905	NPC476219
Remote Similarity	0.6836	NPC315715
Remote Similarity	0.6757	NPC143156
Remote Similarity	0.6687	NPC104483
Remote Similarity	0.6685	NPC47596
Remote Similarity	0.6667	NPC282531
Remote Similarity	0.6514	NPC470203
Remote Similarity	0.6497	NPC49217
Remote Similarity	0.6488	NPC204141
Remote Similarity	0.6457	NPC255229
Remote Similarity	0.6457	NPC470204
Remote Similarity	0.6457	NPC81229
Remote Similarity	0.6448	NPC16659
Remote Similarity	0.6407	NPC63157
Remote Similarity	0.6407	NPC473868
Remote Similarity	0.6393	NPC265710
Remote Similarity	0.6384	NPC478182
Remote Similarity	0.6369	NPC20144
Remote Similarity	0.6364	NPC150259
Remote Similarity	0.6351	NPC21461
Remote Similarity	0.6348	NPC195507
Remote Similarity	0.6348	NPC2165
Remote Similarity	0.6339	NPC234987
Remote Similarity	0.6337	NPC40070
Remote Similarity	0.6332	NPC71238
Remote Similarity	0.6328	NPC253687
Remote Similarity	0.6316	NPC470111
Remote Similarity	0.631	NPC197068
Remote Similarity	0.6304	NPC12649
Remote Similarity	0.6296	NPC472289
Remote Similarity	0.6286	NPC107160
Remote Similarity	0.6284	NPC121903
Remote Similarity	0.6276	NPC469308
Remote Similarity	0.627	NPC314281
Remote Similarity	0.627	NPC40530
Remote Similarity	0.6265	NPC125746
Remote Similarity	0.6262	NPC158055
Remote Similarity	0.6257	NPC478186
Remote Similarity	0.625	NPC115611
Remote Similarity	0.625	NPC240088
Remote Similarity	0.625	NPC473380
Remote Similarity	0.6242	NPC198988
Remote Similarity	0.6238	NPC54981
Remote Similarity	0.6236	NPC225018
Remote Similarity	0.6221	NPC21605
Remote Similarity	0.6215	NPC293487
Remote Similarity	0.6209	NPC476688
Remote Similarity	0.6209	NPC476686
Remote Similarity	0.6209	NPC105758
Remote Similarity	0.6201	NPC478184
Remote Similarity	0.6199	NPC470440
Remote Similarity	0.6196	NPC24594
Remote Similarity	0.6196	NPC472122
Remote Similarity	0.6188	NPC278874
Remote Similarity	0.6184	NPC250178
Remote Similarity	0.618	NPC122141
Remote Similarity	0.6169	NPC116555
Remote Similarity	0.6162	NPC211997
Remote Similarity	0.6154	NPC238499
Remote Similarity	0.6154	NPC59084
Remote Similarity	0.6154	NPC164664
Remote Similarity	0.615	NPC113626
Remote Similarity	0.6141	NPC469938
Remote Similarity	0.6133	NPC478183
Remote Similarity	0.6131	NPC104049
Remote Similarity	0.6129	NPC133261
Remote Similarity	0.6129	NPC476566
Remote Similarity	0.6127	NPC201380
Remote Similarity	0.6127	NPC179787
Remote Similarity	0.6118	NPC88121
Remote Similarity	0.6117	NPC143533
Remote Similarity	0.6108	NPC218268
Remote Similarity	0.6108	NPC134586
Remote Similarity	0.6108	NPC325252
Remote Similarity	0.6105	NPC314372
Remote Similarity	0.6105	NPC285731
Remote Similarity	0.6101	NPC30540
Remote Similarity	0.6096	NPC187827
Remote Similarity	0.6096	NPC472105
Remote Similarity	0.6095	NPC73767
Remote Similarity	0.6095	NPC110126
Remote Similarity	0.6095	NPC88097
Remote Similarity	0.6092	NPC321911
Remote Similarity	0.6085	NPC284678
Remote Similarity	0.6085	NPC108011
Remote Similarity	0.6082	NPC190296
Remote Similarity	0.608	NPC281094
Remote Similarity	0.6078	NPC242923
Remote Similarity	0.6075	NPC28848
Remote Similarity	0.6075	NPC69843
Remote Similarity	0.6075	NPC14325
Remote Similarity	0.6071	NPC472288
Remote Similarity	0.6069	NPC143872
Remote Similarity	0.6069	NPC63545
Remote Similarity	0.6069	NPC213774
Remote Similarity	0.6067	NPC231655
Remote Similarity	0.6067	NPC124276
Remote Similarity	0.6066	NPC91895
Remote Similarity	0.6065	NPC84268
Remote Similarity	0.6064	NPC307191
Remote Similarity	0.6061	NPC471322
Remote Similarity	0.6059	NPC469784
Remote Similarity	0.6059	NPC469768
Remote Similarity	0.6059	NPC469767
Remote Similarity	0.6059	NPC2949
Remote Similarity	0.6059	NPC469779
Remote Similarity	0.6059	NPC469780
Remote Similarity	0.6059	NPC469783
Remote Similarity	0.6059	NPC469761
Remote Similarity	0.6057	NPC24678
Remote Similarity	0.6057	NPC105818
Remote Similarity	0.6056	NPC187145
Remote Similarity	0.6056	NPC224632
Remote Similarity	0.6056	NPC478185
Remote Similarity	0.6056	NPC194881
Remote Similarity	0.6054	NPC329688
Remote Similarity	0.6054	NPC189812
Remote Similarity	0.6047	NPC160666
Remote Similarity	0.6045	NPC470507
Remote Similarity	0.6044	NPC56233
Remote Similarity	0.6038	NPC48564
Remote Similarity	0.6038	NPC265605
Remote Similarity	0.6038	NPC182570
Remote Similarity	0.6036	NPC8590
Remote Similarity	0.6034	NPC469811
Remote Similarity	0.6034	NPC477591
Remote Similarity	0.6033	NPC158129
Remote Similarity	0.6032	NPC472110
Remote Similarity	0.6032	NPC472104
Remote Similarity	0.6032	NPC472109
Remote Similarity	0.6023	NPC469766
Remote Similarity	0.6023	NPC277157
Remote Similarity	0.6022	NPC247987
Remote Similarity	0.6022	NPC311276
Remote Similarity	0.6019	NPC282247
Remote Similarity	0.6011	NPC469785
Remote Similarity	0.6011	NPC51054
Remote Similarity	0.601	NPC313421
Remote Similarity	0.601	NPC267811
Remote Similarity	0.6	NPC472119
Remote Similarity	0.6	NPC22079
Remote Similarity	0.6	NPC208060
Remote Similarity	0.6	NPC41174
Remote Similarity	0.6	NPC37548
Remote Similarity	0.5989	NPC469786
Remote Similarity	0.5989	NPC259644
Remote Similarity	0.5989	NPC325903
Remote Similarity	0.5989	NPC326575
Remote Similarity	0.5989	NPC469765
Remote Similarity	0.5989	NPC25008
Remote Similarity	0.5989	NPC469760
Remote Similarity	0.5989	NPC73952
Remote Similarity	0.5989	NPC469763
Remote Similarity	0.5987	NPC81561
Remote Similarity	0.5979	NPC477891
Remote Similarity	0.5979	NPC118776
Remote Similarity	0.5978	NPC32534
Remote Similarity	0.5978	NPC65080
Remote Similarity	0.5978	NPC236711
Remote Similarity	0.5978	NPC129721
Remote Similarity	0.5978	NPC469762
Remote Similarity	0.5976	NPC314102
Remote Similarity	0.5976	NPC251722
Remote Similarity	0.5976	NPC105127
Remote Similarity	0.5976	NPC84911
Remote Similarity	0.5971	NPC471603
Remote Similarity	0.5969	NPC472107
Remote Similarity	0.5969	NPC79062
Remote Similarity	0.5965	NPC284635
Remote Similarity	0.5964	NPC256893
Remote Similarity	0.5962	NPC313884
Remote Similarity	0.5962	NPC98371
Remote Similarity	0.5956	NPC470509
Remote Similarity	0.5955	NPC70922
Remote Similarity	0.5955	NPC80597
Remote Similarity	0.5955	NPC212376
Remote Similarity	0.5955	NPC211572
Remote Similarity	0.5955	NPC75540
Remote Similarity	0.5954	NPC242556
Remote Similarity	0.5951	NPC476950
Remote Similarity	0.595	NPC54537
Remote Similarity	0.5942	NPC54744
Remote Similarity	0.5939	NPC71236
Remote Similarity	0.5938	NPC17273
Remote Similarity	0.5938	NPC66210
Remote Similarity	0.5938	NPC135601
Remote Similarity	0.5938	NPC141612
Remote Similarity	0.5934	NPC21174

Drug Structure

NPD2662 OpenBabel08211702172D 22 24 0 0 0 0 0 0 0 0999 V2000 0.4112 -4.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 1.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7784 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 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 -0.0000 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7784 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 -2.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 19 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001067
DrugBank	DB01084
ChEMBL	CHEMBL594
IUPHAR/BPS	7174
PharmaGKB	PA164751802
KEGG Drug
PubChem CID	3219
ChEBI	4779
CAS Number	87233-61-2

Drug Properties

Molecular Weight	302.21
ALogP	0.1221
MLogP	2.78
XLogP	2.26
HDA	5
HBD	0
Rotatable Bonds	7
TPSA	33.53
RO5 Violation	0