Drug Information

Drug ID:  NPD2223
Drug Name:  Xamoterol Fumarate
Molecular Formula:  C16H25N3O5.C4H4O4
Canonical SMILES:  OC(COc1ccc(cc1)O)CNCCN=C(N1CCOCC1)O.OC(=O)/C=C/C(=O)O
Standard InCHI:  InChI=1S/C16H25N3O5.C4H4O4/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19;5-3(6)1-2-4(7)8/h1-4,14,17,20-21H,5-12H2,(H,18,22);1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InCHIKey:  LVVMVDRJXOBQNA-WLHGVMLRSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2223

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 0.7891 NPC95977
Intermediate Similarity 0.7431 NPC307123
Intermediate Similarity 0.7431 NPC247018
Intermediate Similarity 0.7431 NPC97870
Intermediate Similarity 0.7376 NPC320242
Intermediate Similarity 0.7376 NPC136112
Intermediate Similarity 0.7376 NPC141739
Intermediate Similarity 0.7067 NPC318591
Intermediate Similarity 0.7067 NPC231163
Intermediate Similarity 0.7031 NPC313918
Intermediate Similarity 0.7007 NPC142319
Remote Similarity 0.6818 NPC204546
Remote Similarity 0.6736 NPC57751
Remote Similarity 0.6733 NPC274732
Remote Similarity 0.6693 NPC318429
Remote Similarity 0.6667 NPC41594
Remote Similarity 0.6667 NPC22014
Remote Similarity 0.6644 NPC471321
Remote Similarity 0.6644 NPC471306
Remote Similarity 0.662 NPC9248
Remote Similarity 0.6601 NPC237227
Remote Similarity 0.6591 NPC314803
Remote Similarity 0.6562 NPC115144
Remote Similarity 0.6562 NPC277857
Remote Similarity 0.6552 NPC318357
Remote Similarity 0.6552 NPC83279
Remote Similarity 0.6538 NPC189724
Remote Similarity 0.6538 NPC212850
Remote Similarity 0.6538 NPC83289
Remote Similarity 0.6538 NPC168861
Remote Similarity 0.6531 NPC328267
Remote Similarity 0.6531 NPC474130
Remote Similarity 0.6527 NPC158900
Remote Similarity 0.6513 NPC471953
Remote Similarity 0.651 NPC233559
Remote Similarity 0.651 NPC298845
Remote Similarity 0.65 NPC245974
Remote Similarity 0.6497 NPC195814
Remote Similarity 0.6486 NPC221090
Remote Similarity 0.6483 NPC41801
Remote Similarity 0.6475 NPC46844
Remote Similarity 0.6471 NPC17537
Remote Similarity 0.6467 NPC37074
Remote Similarity 0.6467 NPC140750
Remote Similarity 0.6463 NPC46586
Remote Similarity 0.6463 NPC204535
Remote Similarity 0.6463 NPC152722
Remote Similarity 0.6458 NPC228907
Remote Similarity 0.6438 NPC473875
Remote Similarity 0.6434 NPC154256
Remote Similarity 0.6434 NPC290470
Remote Similarity 0.6424 NPC198487
Remote Similarity 0.6419 NPC192810
Remote Similarity 0.6415 NPC178466
Remote Similarity 0.6415 NPC63628
Remote Similarity 0.6414 NPC256369
Remote Similarity 0.6406 NPC157213
Remote Similarity 0.64 NPC189589
Remote Similarity 0.64 NPC469622
Remote Similarity 0.6382 NPC97326
Remote Similarity 0.6376 NPC25817
Remote Similarity 0.6375 NPC247298
Remote Similarity 0.637 NPC263835
Remote Similarity 0.6369 NPC36434
Remote Similarity 0.6358 NPC186898
Remote Similarity 0.6347 NPC37205
Remote Similarity 0.6347 NPC160931
Remote Similarity 0.6343 NPC307039
Remote Similarity 0.634 NPC470079
Remote Similarity 0.634 NPC326599
Remote Similarity 0.634 NPC329595
Remote Similarity 0.634 NPC60756
Remote Similarity 0.6329 NPC298821
Remote Similarity 0.6329 NPC477837
Remote Similarity 0.6329 NPC477838
Remote Similarity 0.6327 NPC198734
Remote Similarity 0.6327 NPC269242
Remote Similarity 0.6327 NPC469412
Remote Similarity 0.6327 NPC276195
Remote Similarity 0.6325 NPC233926
Remote Similarity 0.6324 NPC477552
Remote Similarity 0.6324 NPC477550
Remote Similarity 0.6319 NPC471032
Remote Similarity 0.6319 NPC470935
Remote Similarity 0.6316 NPC40377
Remote Similarity 0.6312 NPC266932
Remote Similarity 0.6309 NPC217854
Remote Similarity 0.6306 NPC214988
Remote Similarity 0.6306 NPC14600
Remote Similarity 0.6306 NPC160607
Remote Similarity 0.6306 NPC312770
Remote Similarity 0.6306 NPC41473
Remote Similarity 0.6306 NPC204848
Remote Similarity 0.6301 NPC163036
Remote Similarity 0.6299 NPC287780
Remote Similarity 0.6289 NPC123761
Remote Similarity 0.6284 NPC226712
Remote Similarity 0.6276 NPC137096
Remote Similarity 0.6276 NPC323948
Remote Similarity 0.6273 NPC97004
Remote Similarity 0.6273 NPC161155
Remote Similarity 0.6273 NPC136951
Remote Similarity 0.6267 NPC62101
Remote Similarity 0.6267 NPC95733
Remote Similarity 0.6267 NPC74478
Remote Similarity 0.6266 NPC299583
Remote Similarity 0.6259 NPC469708
Remote Similarity 0.6259 NPC232295
Remote Similarity 0.6259 NPC194034
Remote Similarity 0.6259 NPC60589
Remote Similarity 0.6257 NPC477551
Remote Similarity 0.625 NPC198798
Remote Similarity 0.625 NPC301321
Remote Similarity 0.625 NPC469621
Remote Similarity 0.625 NPC10286
Remote Similarity 0.625 NPC213
Remote Similarity 0.6242 NPC47672
Remote Similarity 0.6235 NPC97282
Remote Similarity 0.6234 NPC208769
Remote Similarity 0.6233 NPC283616
Remote Similarity 0.6228 NPC315257
Remote Similarity 0.6225 NPC470510
Remote Similarity 0.6225 NPC29477
Remote Similarity 0.6222 NPC132725
Remote Similarity 0.6221 NPC280022
Remote Similarity 0.622 NPC76412
Remote Similarity 0.6218 NPC60982
Remote Similarity 0.6209 NPC247146
Remote Similarity 0.6209 NPC72529
Remote Similarity 0.6204 NPC192596
Remote Similarity 0.62 NPC211218
Remote Similarity 0.62 NPC255253
Remote Similarity 0.6199 NPC254700
Remote Similarity 0.6197 NPC166837
Remote Similarity 0.6194 NPC208757
Remote Similarity 0.619 NPC32152
Remote Similarity 0.619 NPC150670
Remote Similarity 0.619 NPC214289
Remote Similarity 0.6187 NPC473653
Remote Similarity 0.6184 NPC191037
Remote Similarity 0.6184 NPC178284
Remote Similarity 0.6184 NPC171533
Remote Similarity 0.6184 NPC58607
Remote Similarity 0.6182 NPC114659
Remote Similarity 0.6182 NPC139699
Remote Similarity 0.618 NPC473404
Remote Similarity 0.6174 NPC290451
Remote Similarity 0.6174 NPC127389
Remote Similarity 0.6169 NPC52029
Remote Similarity 0.6169 NPC86030
Remote Similarity 0.6169 NPC218003
Remote Similarity 0.6169 NPC35961
Remote Similarity 0.6169 NPC195749
Remote Similarity 0.6169 NPC5851
Remote Similarity 0.6168 NPC203424
Remote Similarity 0.6168 NPC206372
Remote Similarity 0.6165 NPC114325
Remote Similarity 0.6164 NPC151617
Remote Similarity 0.6164 NPC231572
Remote Similarity 0.6164 NPC76915
Remote Similarity 0.6159 NPC293701
Remote Similarity 0.6159 NPC48990
Remote Similarity 0.6159 NPC109822
Remote Similarity 0.6159 NPC287429
Remote Similarity 0.6159 NPC114901
Remote Similarity 0.6159 NPC94276
Remote Similarity 0.6154 NPC267237
Remote Similarity 0.6154 NPC102959
Remote Similarity 0.6154 NPC474920
Remote Similarity 0.6149 NPC321133
Remote Similarity 0.6149 NPC474131
Remote Similarity 0.6144 NPC319625
Remote Similarity 0.6144 NPC251571
Remote Similarity 0.6144 NPC111247
Remote Similarity 0.6144 NPC163332
Remote Similarity 0.6144 NPC292056
Remote Similarity 0.6144 NPC147821
Remote Similarity 0.6144 NPC41706
Remote Similarity 0.6144 NPC183181
Remote Similarity 0.6144 NPC118787
Remote Similarity 0.6139 NPC320259
Remote Similarity 0.6138 NPC303370
Remote Similarity 0.6138 NPC37302
Remote Similarity 0.6135 NPC313414
Remote Similarity 0.6133 NPC105147
Remote Similarity 0.6133 NPC228875
Remote Similarity 0.6133 NPC126216
Remote Similarity 0.6131 NPC51633
Remote Similarity 0.6131 NPC156311
Remote Similarity 0.6131 NPC56635
Remote Similarity 0.6131 NPC477564
Remote Similarity 0.6131 NPC2295
Remote Similarity 0.6129 NPC114102
Remote Similarity 0.612 NPC240130
Remote Similarity 0.612 NPC61332
Remote Similarity 0.612 NPC60516
Remote Similarity 0.6118 NPC167571
Remote Similarity 0.6118 NPC278552
Remote Similarity 0.6118 NPC207179
Remote Similarity 0.6118 NPC12308

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  339.18
ALogP  -1.9055
MLogP  2.34
XLogP  0.434
HDA  6
HBD  4
Rotatable Bonds  12
TPSA  106.78
RO5 Violation  0