Drug Information

Drug ID:  NPD2660
Drug Name:  Emedastine Difumarate
Molecular Formula:  C17H26N4O.2C4H4O4
Canonical SMILES:  OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.CCOCCn1c(nc2c1cccc2)N1CCCN(CC1)C
Standard InCHI:  InChI=1S/C17H26N4O.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
Standard InCHIKey:  FWLKKPKZQYVAFR-LVEZLNDCSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2660

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.


  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

External Identifiers

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

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