Drug Information

Drug ID:  NPD3162
Drug Name:  Penbutolol Sulfate
Molecular Formula:  C18H29NO2.H2O4S
Canonical SMILES:  OS(=O)(=O)O.O[C@H](COc1ccccc1C1CCCC1)CNC(C)(C)C
Standard InCHI:  InChI=1S/C18H29NO2.H2O4S/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14;1-5(2,3)4/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3;(H2,1,2,3,4)/t15-;/m0./s1
Standard InCHIKey:  KTXVDQNRHZQBOR-RSAXXLAASA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3162

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 0.936 NPC141739
High Similarity 0.936 NPC136112
High Similarity 0.9055 NPC320242
High Similarity 0.8881 NPC231163
High Similarity 0.8881 NPC318591
High Similarity 0.8647 NPC97870
High Similarity 0.8647 NPC307123
High Similarity 0.8647 NPC247018
Intermediate Similarity 0.8156 NPC204546
Intermediate Similarity 0.7778 NPC328267
Intermediate Similarity 0.7698 NPC194034
Intermediate Similarity 0.7615 NPC26524
Intermediate Similarity 0.7481 NPC321133
Intermediate Similarity 0.7422 NPC186469
Intermediate Similarity 0.7402 NPC470393
Intermediate Similarity 0.7333 NPC329980
Intermediate Similarity 0.7323 NPC38079
Intermediate Similarity 0.7323 NPC108875
Intermediate Similarity 0.7319 NPC298486
Intermediate Similarity 0.7308 NPC37205
Intermediate Similarity 0.7308 NPC160931
Intermediate Similarity 0.7296 NPC293871
Intermediate Similarity 0.7296 NPC124433
Intermediate Similarity 0.7266 NPC255253
Intermediate Similarity 0.7252 NPC46844
Intermediate Similarity 0.7246 NPC211992
Intermediate Similarity 0.7244 NPC192596
Intermediate Similarity 0.7239 NPC213
Intermediate Similarity 0.7239 NPC10286
Intermediate Similarity 0.7233 NPC469479
Intermediate Similarity 0.7231 NPC97811
Intermediate Similarity 0.7222 NPC274732
Intermediate Similarity 0.7209 NPC326801
Intermediate Similarity 0.72 NPC95755
Intermediate Similarity 0.7197 NPC166837
Intermediate Similarity 0.7194 NPC150026
Intermediate Similarity 0.7179 NPC2295
Intermediate Similarity 0.7179 NPC477564
Intermediate Similarity 0.7174 NPC473875
Intermediate Similarity 0.7174 NPC475529
Intermediate Similarity 0.7165 NPC51633
Intermediate Similarity 0.7163 NPC81641
Intermediate Similarity 0.7153 NPC329595
Intermediate Similarity 0.7153 NPC326599
Intermediate Similarity 0.7143 NPC474130
Intermediate Similarity 0.7143 NPC115379
Intermediate Similarity 0.7133 NPC283079
Intermediate Similarity 0.7132 NPC42383
Intermediate Similarity 0.7132 NPC137096
Intermediate Similarity 0.7121 NPC95977
Intermediate Similarity 0.7114 NPC212850
Intermediate Similarity 0.7114 NPC83289
Intermediate Similarity 0.7114 NPC189724
Intermediate Similarity 0.7103 NPC208757
Intermediate Similarity 0.7101 NPC263835
Intermediate Similarity 0.708 NPC283616
Intermediate Similarity 0.7075 NPC264956
Intermediate Similarity 0.7071 NPC46586
Intermediate Similarity 0.7071 NPC188997
Intermediate Similarity 0.7071 NPC204535
Intermediate Similarity 0.7068 NPC21890
Intermediate Similarity 0.7067 NPC323204
Intermediate Similarity 0.7063 NPC469386
Intermediate Similarity 0.7063 NPC313918
Intermediate Similarity 0.7059 NPC290470
Intermediate Similarity 0.7059 NPC154256
Intermediate Similarity 0.7055 NPC230219
Intermediate Similarity 0.7055 NPC18842
Intermediate Similarity 0.7045 NPC24777
Intermediate Similarity 0.7045 NPC474272
Intermediate Similarity 0.7037 NPC469505
Intermediate Similarity 0.7034 NPC11089
Intermediate Similarity 0.7029 NPC163036
Intermediate Similarity 0.7029 NPC256369
Intermediate Similarity 0.7023 NPC251306
Intermediate Similarity 0.7021 NPC140359
Intermediate Similarity 0.7021 NPC13020
Intermediate Similarity 0.7021 NPC261992
Intermediate Similarity 0.7015 NPC165646
Intermediate Similarity 0.7008 NPC100870
Intermediate Similarity 0.7007 NPC120075
Intermediate Similarity 0.7007 NPC26394
Intermediate Similarity 0.7007 NPC164386
Intermediate Similarity 0.7006 NPC206372
Intermediate Similarity 0.7006 NPC203424
Intermediate Similarity 0.7 NPC290451
Intermediate Similarity 0.7 NPC127389
Intermediate Similarity 0.7 NPC22014
Remote Similarity 0.6993 NPC322366
Remote Similarity 0.6987 NPC274026
Remote Similarity 0.698 NPC54743
Remote Similarity 0.698 NPC29799
Remote Similarity 0.698 NPC177160
Remote Similarity 0.698 NPC263367
Remote Similarity 0.698 NPC10737
Remote Similarity 0.698 NPC477939
Remote Similarity 0.698 NPC209985
Remote Similarity 0.698 NPC156502
Remote Similarity 0.6978 NPC232295
Remote Similarity 0.6978 NPC474131
Remote Similarity 0.6977 NPC12870
Remote Similarity 0.6977 NPC24327
Remote Similarity 0.6972 NPC95733
Remote Similarity 0.6972 NPC62101
Remote Similarity 0.697 NPC146530
Remote Similarity 0.6963 NPC301735
Remote Similarity 0.6962 NPC233926
Remote Similarity 0.6962 NPC51543
Remote Similarity 0.6959 NPC478085
Remote Similarity 0.6959 NPC49603
Remote Similarity 0.6959 NPC16485
Remote Similarity 0.6959 NPC193026
Remote Similarity 0.6959 NPC187616
Remote Similarity 0.6957 NPC18402
Remote Similarity 0.6957 NPC158900
Remote Similarity 0.6957 NPC474040
Remote Similarity 0.6954 NPC195814
Remote Similarity 0.695 NPC71090
Remote Similarity 0.6948 NPC245974
Remote Similarity 0.6946 NPC329969
Remote Similarity 0.6944 NPC473993
Remote Similarity 0.6944 NPC98745
Remote Similarity 0.6943 NPC277669
Remote Similarity 0.6943 NPC76213
Remote Similarity 0.694 NPC55300
Remote Similarity 0.6937 NPC129603
Remote Similarity 0.6937 NPC315707
Remote Similarity 0.6937 NPC40389
Remote Similarity 0.6937 NPC65490
Remote Similarity 0.6937 NPC148014
Remote Similarity 0.6937 NPC78359
Remote Similarity 0.6929 NPC96423
Remote Similarity 0.6928 NPC247298
Remote Similarity 0.6923 NPC150254
Remote Similarity 0.6923 NPC304761
Remote Similarity 0.6923 NPC29477
Remote Similarity 0.6923 NPC470510
Remote Similarity 0.6923 NPC207824
Remote Similarity 0.6923 NPC226778
Remote Similarity 0.6923 NPC60538
Remote Similarity 0.6923 NPC147000
Remote Similarity 0.6918 NPC87363
Remote Similarity 0.6912 NPC161696
Remote Similarity 0.6906 NPC51341
Remote Similarity 0.6906 NPC311595
Remote Similarity 0.6906 NPC32152
Remote Similarity 0.6906 NPC24474
Remote Similarity 0.6901 NPC317769
Remote Similarity 0.6901 NPC31344
Remote Similarity 0.6901 NPC217277
Remote Similarity 0.6901 NPC211218
Remote Similarity 0.6901 NPC307020
Remote Similarity 0.6899 NPC327226
Remote Similarity 0.6899 NPC133011
Remote Similarity 0.6899 NPC82285
Remote Similarity 0.6897 NPC471321
Remote Similarity 0.6897 NPC87224
Remote Similarity 0.6897 NPC246974
Remote Similarity 0.6897 NPC147247
Remote Similarity 0.6897 NPC471306
Remote Similarity 0.6897 NPC470084
Remote Similarity 0.6897 NPC222572
Remote Similarity 0.6894 NPC59028
Remote Similarity 0.6894 NPC92191
Remote Similarity 0.6889 NPC280760
Remote Similarity 0.6887 NPC475836
Remote Similarity 0.6883 NPC313414
Remote Similarity 0.6883 NPC130926
Remote Similarity 0.6879 NPC47672
Remote Similarity 0.6879 NPC226712
Remote Similarity 0.6875 NPC471576
Remote Similarity 0.6875 NPC206882
Remote Similarity 0.6875 NPC236347
Remote Similarity 0.6875 NPC323775
Remote Similarity 0.6871 NPC471953
Remote Similarity 0.6871 NPC118419
Remote Similarity 0.6871 NPC470392
Remote Similarity 0.6871 NPC103799
Remote Similarity 0.6871 NPC162801
Remote Similarity 0.687 NPC8302
Remote Similarity 0.687 NPC473855
Remote Similarity 0.6867 NPC253429
Remote Similarity 0.6867 NPC126101
Remote Similarity 0.6867 NPC193528
Remote Similarity 0.6867 NPC475628
Remote Similarity 0.6867 NPC327735
Remote Similarity 0.6866 NPC137685
Remote Similarity 0.6863 NPC470937
Remote Similarity 0.6855 NPC318429
Remote Similarity 0.6853 NPC114901
Remote Similarity 0.6853 NPC293701
Remote Similarity 0.6853 NPC48990
Remote Similarity 0.6853 NPC94276
Remote Similarity 0.6853 NPC109822
Remote Similarity 0.6853 NPC256015
Remote Similarity 0.6853 NPC294156
Remote Similarity 0.6849 NPC97326
Remote Similarity 0.6849 NPC262641
Remote Similarity 0.6849 NPC475875
Remote Similarity 0.6846 NPC124085

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  291.22
ALogP  -0.3993
MLogP  3.11
XLogP  4.792
HDA  2
HBD  2
Rotatable Bonds  11
TPSA  41.49
RO5 Violation  0