Drug Information

Drug ID:  NPD3179
Drug Name:  Bisoprolol Fumarate
Molecular Formula:  C18H31NO4.C4H4O4
Canonical SMILES:  OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C.OC(=O)/C=C/C(=O)O
Standard InCHI:  InChI=1S/C18H31NO4.C4H4O4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InCHIKey:  RZPZLFIUFMNCLY-WLHGVMLRSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3179

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
High Similarity 0.9512 NPC320242
High Similarity 0.92 NPC136112
High Similarity 0.92 NPC141739
High Similarity 0.907 NPC97870
High Similarity 0.907 NPC247018
High Similarity 0.907 NPC307123
High Similarity 0.8593 NPC318591
High Similarity 0.8593 NPC231163
Intermediate Similarity 0.8406 NPC204546
Intermediate Similarity 0.803 NPC328267
Intermediate Similarity 0.8016 NPC26524
Intermediate Similarity 0.7937 NPC115379
Intermediate Similarity 0.7778 NPC46844
Intermediate Similarity 0.7752 NPC10286
Intermediate Similarity 0.7752 NPC213
Intermediate Similarity 0.7748 NPC160931
Intermediate Similarity 0.7748 NPC37205
Intermediate Similarity 0.7734 NPC301735
Intermediate Similarity 0.771 NPC101503
Intermediate Similarity 0.7698 NPC274732
Intermediate Similarity 0.7687 NPC71090
Intermediate Similarity 0.768 NPC251306
Intermediate Similarity 0.7669 NPC198734
Intermediate Similarity 0.7669 NPC469412
Intermediate Similarity 0.7661 NPC470393
Intermediate Similarity 0.7661 NPC8302
Intermediate Similarity 0.7642 NPC192596
Intermediate Similarity 0.7626 NPC326599
Intermediate Similarity 0.7626 NPC329595
Intermediate Similarity 0.7619 NPC97811
Intermediate Similarity 0.7581 NPC108875
Intermediate Similarity 0.7581 NPC38079
Intermediate Similarity 0.7574 NPC95733
Intermediate Similarity 0.7574 NPC62101
Intermediate Similarity 0.7574 NPC109822
Intermediate Similarity 0.7574 NPC94276
Intermediate Similarity 0.7561 NPC51633
Intermediate Similarity 0.7556 NPC298486
Intermediate Similarity 0.754 NPC194034
Intermediate Similarity 0.7537 NPC269242
Intermediate Similarity 0.7536 NPC198798
Intermediate Similarity 0.7518 NPC29477
Intermediate Similarity 0.7518 NPC194519
Intermediate Similarity 0.75 NPC211218
Intermediate Similarity 0.75 NPC305205
Intermediate Similarity 0.7464 NPC191037
Intermediate Similarity 0.7464 NPC178284
Intermediate Similarity 0.7464 NPC58607
Intermediate Similarity 0.7463 NPC469708
Intermediate Similarity 0.7463 NPC60589
Intermediate Similarity 0.7448 NPC83289
Intermediate Similarity 0.7448 NPC189724
Intermediate Similarity 0.7448 NPC212850
Intermediate Similarity 0.7445 NPC293701
Intermediate Similarity 0.7445 NPC114901
Intermediate Similarity 0.7445 NPC48990
Intermediate Similarity 0.7436 NPC469479
Intermediate Similarity 0.7434 NPC203424
Intermediate Similarity 0.7434 NPC206372
Intermediate Similarity 0.7429 NPC262641
Intermediate Similarity 0.7426 NPC476142
Intermediate Similarity 0.741 NPC147821
Intermediate Similarity 0.741 NPC319625
Intermediate Similarity 0.741 NPC292056
Intermediate Similarity 0.741 NPC118787
Intermediate Similarity 0.741 NPC163332
Intermediate Similarity 0.741 NPC111247
Intermediate Similarity 0.741 NPC41706
Intermediate Similarity 0.741 NPC183181
Intermediate Similarity 0.741 NPC474119
Intermediate Similarity 0.7407 NPC199023
Intermediate Similarity 0.7405 NPC235250
Intermediate Similarity 0.7397 NPC195814
Intermediate Similarity 0.7388 NPC256369
Intermediate Similarity 0.7388 NPC135961
Intermediate Similarity 0.7385 NPC165646
Intermediate Similarity 0.7381 NPC42383
Intermediate Similarity 0.7379 NPC36434
Intermediate Similarity 0.7372 NPC255253
Intermediate Similarity 0.7372 NPC158900
Intermediate Similarity 0.7364 NPC25067
Intermediate Similarity 0.7364 NPC88868
Intermediate Similarity 0.7364 NPC231251
Intermediate Similarity 0.7353 NPC470804
Intermediate Similarity 0.7344 NPC146530
Intermediate Similarity 0.7344 NPC291837
Intermediate Similarity 0.7338 NPC236347
Intermediate Similarity 0.7338 NPC323775
Intermediate Similarity 0.7333 NPC321133
Intermediate Similarity 0.7333 NPC263835
Intermediate Similarity 0.7329 NPC298821
Intermediate Similarity 0.7324 NPC208757
Intermediate Similarity 0.7324 NPC471953
Intermediate Similarity 0.7324 NPC470392
Intermediate Similarity 0.7319 NPC287429
Intermediate Similarity 0.7315 NPC313414
Intermediate Similarity 0.7313 NPC255675
Intermediate Similarity 0.731 NPC41473
Intermediate Similarity 0.731 NPC474673
Intermediate Similarity 0.731 NPC204848
Intermediate Similarity 0.731 NPC312770
Intermediate Similarity 0.731 NPC160607
Intermediate Similarity 0.731 NPC14600
Intermediate Similarity 0.7308 NPC55300
Intermediate Similarity 0.7308 NPC166837
Intermediate Similarity 0.7305 NPC226788
Intermediate Similarity 0.7305 NPC218856
Intermediate Similarity 0.7305 NPC222004
Intermediate Similarity 0.7305 NPC273295
Intermediate Similarity 0.7305 NPC86030
Intermediate Similarity 0.7305 NPC202582
Intermediate Similarity 0.7305 NPC470258
Intermediate Similarity 0.7305 NPC5851
Intermediate Similarity 0.7305 NPC270849
Intermediate Similarity 0.7305 NPC26653
Intermediate Similarity 0.7305 NPC285339
Intermediate Similarity 0.7305 NPC190629
Intermediate Similarity 0.7305 NPC3439
Intermediate Similarity 0.7305 NPC210623
Intermediate Similarity 0.7297 NPC63628
Intermediate Similarity 0.7297 NPC178466
Intermediate Similarity 0.7287 NPC474272
Intermediate Similarity 0.7287 NPC290566
Intermediate Similarity 0.7287 NPC145638
Intermediate Similarity 0.7286 NPC291847
Intermediate Similarity 0.7279 NPC83279
Intermediate Similarity 0.7279 NPC123761
Intermediate Similarity 0.7278 NPC293871
Intermediate Similarity 0.7278 NPC124433
Intermediate Similarity 0.7273 NPC161696
Intermediate Similarity 0.7273 NPC233926
Intermediate Similarity 0.7267 NPC245974
Intermediate Similarity 0.726 NPC299583
Intermediate Similarity 0.7259 NPC320987
Intermediate Similarity 0.7259 NPC181969
Intermediate Similarity 0.7259 NPC163036
Intermediate Similarity 0.7258 NPC100870
Intermediate Similarity 0.7258 NPC471576
Intermediate Similarity 0.7254 NPC474491
Intermediate Similarity 0.7254 NPC472024
Intermediate Similarity 0.7254 NPC472338
Intermediate Similarity 0.7254 NPC80600
Intermediate Similarity 0.7248 NPC247298
Intermediate Similarity 0.7248 NPC161155
Intermediate Similarity 0.7248 NPC136951
Intermediate Similarity 0.7248 NPC97004
Intermediate Similarity 0.7246 NPC307020
Intermediate Similarity 0.7246 NPC13020
Intermediate Similarity 0.7246 NPC471693
Intermediate Similarity 0.7246 NPC140359
Intermediate Similarity 0.7239 NPC323948
Intermediate Similarity 0.7239 NPC120075
Intermediate Similarity 0.7234 NPC302378
Intermediate Similarity 0.7234 NPC222572
Intermediate Similarity 0.7234 NPC87224
Intermediate Similarity 0.7234 NPC72529
Intermediate Similarity 0.7233 NPC469505
Intermediate Similarity 0.7231 NPC95977
Intermediate Similarity 0.7226 NPC226712
Intermediate Similarity 0.7219 NPC115144
Intermediate Similarity 0.7219 NPC277857
Intermediate Similarity 0.7206 NPC177475
Intermediate Similarity 0.7206 NPC35071
Intermediate Similarity 0.7206 NPC148615
Intermediate Similarity 0.7203 NPC29734
Intermediate Similarity 0.7203 NPC469625
Intermediate Similarity 0.7203 NPC103799
Intermediate Similarity 0.7203 NPC469613
Intermediate Similarity 0.7203 NPC472597
Intermediate Similarity 0.7203 NPC30043
Intermediate Similarity 0.72 NPC97282
Intermediate Similarity 0.7194 NPC105513
Intermediate Similarity 0.719 NPC469711
Intermediate Similarity 0.719 NPC47672
Intermediate Similarity 0.7188 NPC329717
Intermediate Similarity 0.7183 NPC295970
Intermediate Similarity 0.7183 NPC248355
Intermediate Similarity 0.7183 NPC166040
Intermediate Similarity 0.7177 NPC313918
Intermediate Similarity 0.7176 NPC21890
Intermediate Similarity 0.7174 NPC209567
Intermediate Similarity 0.7174 NPC261661
Intermediate Similarity 0.7171 NPC471032
Intermediate Similarity 0.7171 NPC470935
Intermediate Similarity 0.7164 NPC221049
Intermediate Similarity 0.7164 NPC473556
Intermediate Similarity 0.7164 NPC301651
Intermediate Similarity 0.7154 NPC24777
Intermediate Similarity 0.7153 NPC35932
Intermediate Similarity 0.7153 NPC183262
Intermediate Similarity 0.7153 NPC184447
Intermediate Similarity 0.7153 NPC160991
Intermediate Similarity 0.7153 NPC16208
Intermediate Similarity 0.7153 NPC267064
Intermediate Similarity 0.7153 NPC7903
Intermediate Similarity 0.7143 NPC167571
Intermediate Similarity 0.7143 NPC278552
Intermediate Similarity 0.7143 NPC207179
Intermediate Similarity 0.7143 NPC148627
Intermediate Similarity 0.7143 NPC470510

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  325.23
ALogP  -1.231
MLogP  2.89
XLogP  2.369
HDA  4
HBD  2
Rotatable Bonds  17
TPSA  59.95
RO5 Violation  1