Drug Information

Drug ID:  NPD4105
Drug Name:  Difemerine
Molecular Formula:  C20H25NO3
Canonical SMILES:  CN(CC(OC(=O)C(c1ccccc1)(c1ccccc1)O)(C)C)C
Standard InCHI:  InChI=1S/C20H25NO3/c1-19(2,15-21(3)4)24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3
Standard InCHIKey:  WJIZVQNUJVMJAZ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4105

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 0.8175 NPC65310
Intermediate Similarity 0.7913 NPC160382
Intermediate Similarity 0.7565 NPC160548
Intermediate Similarity 0.7565 NPC175852
Intermediate Similarity 0.7565 NPC210529
Intermediate Similarity 0.7537 NPC313663
Intermediate Similarity 0.75 NPC156648
Intermediate Similarity 0.7462 NPC14141
Intermediate Similarity 0.7462 NPC471466
Intermediate Similarity 0.7438 NPC281604
Intermediate Similarity 0.7436 NPC316797
Intermediate Similarity 0.7405 NPC474847
Intermediate Similarity 0.7405 NPC4974
Intermediate Similarity 0.7398 NPC158282
Intermediate Similarity 0.7377 NPC158854
Intermediate Similarity 0.7333 NPC45191
Intermediate Similarity 0.7333 NPC105899
Intermediate Similarity 0.7328 NPC285394
Intermediate Similarity 0.7317 NPC95126
Intermediate Similarity 0.7317 NPC475002
Intermediate Similarity 0.7311 NPC255676
Intermediate Similarity 0.7308 NPC84281
Intermediate Similarity 0.7308 NPC213126
Intermediate Similarity 0.7308 NPC317474
Intermediate Similarity 0.7308 NPC291027
Intermediate Similarity 0.7308 NPC169485
Intermediate Similarity 0.7299 NPC475598
Intermediate Similarity 0.7299 NPC79465
Intermediate Similarity 0.7299 NPC90194
Intermediate Similarity 0.7299 NPC76785
Intermediate Similarity 0.7299 NPC476102
Intermediate Similarity 0.7299 NPC474811
Intermediate Similarity 0.7299 NPC474787
Intermediate Similarity 0.7299 NPC273907
Intermediate Similarity 0.7299 NPC474855
Intermediate Similarity 0.7299 NPC151706
Intermediate Similarity 0.7299 NPC9687
Intermediate Similarity 0.7299 NPC475318
Intermediate Similarity 0.7299 NPC293377
Intermediate Similarity 0.7299 NPC118099
Intermediate Similarity 0.7299 NPC260045
Intermediate Similarity 0.7299 NPC49577
Intermediate Similarity 0.7244 NPC212891
Intermediate Similarity 0.7231 NPC476184
Intermediate Similarity 0.7231 NPC476281
Intermediate Similarity 0.7185 NPC69496
Intermediate Similarity 0.7185 NPC217431
Intermediate Similarity 0.7168 NPC9822
Intermediate Similarity 0.7164 NPC199738
Intermediate Similarity 0.7164 NPC210950
Intermediate Similarity 0.7154 NPC243059
Intermediate Similarity 0.7154 NPC190663
Intermediate Similarity 0.7154 NPC476183
Intermediate Similarity 0.7154 NPC80150
Intermediate Similarity 0.7154 NPC280827
Intermediate Similarity 0.7153 NPC245836
Intermediate Similarity 0.7153 NPC233910
Intermediate Similarity 0.7143 NPC322387
Intermediate Similarity 0.7132 NPC311091
Intermediate Similarity 0.7132 NPC471033
Intermediate Similarity 0.7121 NPC476278
Intermediate Similarity 0.712 NPC66208
Intermediate Similarity 0.7119 NPC229242
Intermediate Similarity 0.7119 NPC322598
Intermediate Similarity 0.7107 NPC249067
Intermediate Similarity 0.7105 NPC86670
Intermediate Similarity 0.7105 NPC70940
Intermediate Similarity 0.7105 NPC274455
Intermediate Similarity 0.7099 NPC56634
Intermediate Similarity 0.7097 NPC65855
Intermediate Similarity 0.7097 NPC292758
Intermediate Similarity 0.7087 NPC221275
Intermediate Similarity 0.7087 NPC186933
Intermediate Similarity 0.7087 NPC469509
Intermediate Similarity 0.7083 NPC304873
Intermediate Similarity 0.7083 NPC25458
Intermediate Similarity 0.7083 NPC318154
Intermediate Similarity 0.7068 NPC476260
Intermediate Similarity 0.7068 NPC476241
Intermediate Similarity 0.7063 NPC48525
Intermediate Similarity 0.7059 NPC325497
Intermediate Similarity 0.7059 NPC217621
Intermediate Similarity 0.7054 NPC76308
Intermediate Similarity 0.7054 NPC325295
Intermediate Similarity 0.7054 NPC45794
Intermediate Similarity 0.7049 NPC269457
Intermediate Similarity 0.7049 NPC476198
Intermediate Similarity 0.7045 NPC142577
Intermediate Similarity 0.7045 NPC160493
Intermediate Similarity 0.7043 NPC317645
Intermediate Similarity 0.7025 NPC329556
Intermediate Similarity 0.7016 NPC31274
Intermediate Similarity 0.7016 NPC318327
Intermediate Similarity 0.7015 NPC476179
Intermediate Similarity 0.7015 NPC295664
Intermediate Similarity 0.7015 NPC476125
Intermediate Similarity 0.7009 NPC172925
Intermediate Similarity 0.7 NPC127741
Intermediate Similarity 0.7 NPC228400
Intermediate Similarity 0.7 NPC214200
Remote Similarity 0.6992 NPC108286
Remote Similarity 0.6992 NPC136962
Remote Similarity 0.6985 NPC472707
Remote Similarity 0.6985 NPC296712
Remote Similarity 0.6984 NPC234376
Remote Similarity 0.6975 NPC271475
Remote Similarity 0.6967 NPC269644
Remote Similarity 0.6967 NPC8931
Remote Similarity 0.6967 NPC261573
Remote Similarity 0.6967 NPC120693
Remote Similarity 0.6964 NPC95965
Remote Similarity 0.6963 NPC136453
Remote Similarity 0.6953 NPC93181
Remote Similarity 0.695 NPC316906
Remote Similarity 0.6949 NPC3371
Remote Similarity 0.6937 NPC285773
Remote Similarity 0.6937 NPC44830
Remote Similarity 0.6935 NPC249811
Remote Similarity 0.693 NPC329064
Remote Similarity 0.6929 NPC128368
Remote Similarity 0.6929 NPC202743
Remote Similarity 0.6929 NPC265002
Remote Similarity 0.6917 NPC26285
Remote Similarity 0.6912 NPC71933
Remote Similarity 0.6912 NPC239990
Remote Similarity 0.6912 NPC476353
Remote Similarity 0.6912 NPC89923
Remote Similarity 0.6912 NPC105114
Remote Similarity 0.6912 NPC152850
Remote Similarity 0.6911 NPC67043
Remote Similarity 0.6911 NPC13495
Remote Similarity 0.6906 NPC108553
Remote Similarity 0.6905 NPC476003
Remote Similarity 0.6891 NPC289201
Remote Similarity 0.6891 NPC253423
Remote Similarity 0.6891 NPC270654
Remote Similarity 0.6889 NPC57607
Remote Similarity 0.6875 NPC95429
Remote Similarity 0.6875 NPC172525
Remote Similarity 0.6875 NPC153053
Remote Similarity 0.6875 NPC474363
Remote Similarity 0.6866 NPC469927
Remote Similarity 0.6864 NPC206764
Remote Similarity 0.686 NPC469481
Remote Similarity 0.686 NPC42211
Remote Similarity 0.686 NPC225079
Remote Similarity 0.686 NPC52472
Remote Similarity 0.6857 NPC173034
Remote Similarity 0.6855 NPC474376
Remote Similarity 0.6855 NPC475203
Remote Similarity 0.6855 NPC472316
Remote Similarity 0.6855 NPC472315
Remote Similarity 0.6855 NPC188677
Remote Similarity 0.685 NPC321852
Remote Similarity 0.6846 NPC242764
Remote Similarity 0.6846 NPC105141
Remote Similarity 0.6846 NPC128249
Remote Similarity 0.6838 NPC79608
Remote Similarity 0.6835 NPC275538
Remote Similarity 0.6829 NPC280616
Remote Similarity 0.6829 NPC242913
Remote Similarity 0.6829 NPC171831
Remote Similarity 0.6829 NPC19136
Remote Similarity 0.6825 NPC326187
Remote Similarity 0.6822 NPC221870
Remote Similarity 0.6818 NPC204784
Remote Similarity 0.6818 NPC319950
Remote Similarity 0.6815 NPC236981
Remote Similarity 0.6815 NPC85511
Remote Similarity 0.6814 NPC294134
Remote Similarity 0.6812 NPC325651
Remote Similarity 0.6812 NPC301857
Remote Similarity 0.681 NPC62765
Remote Similarity 0.681 NPC84288
Remote Similarity 0.6806 NPC251439
Remote Similarity 0.6803 NPC284477
Remote Similarity 0.6797 NPC272524
Remote Similarity 0.6791 NPC167323
Remote Similarity 0.6791 NPC269923
Remote Similarity 0.6791 NPC472271
Remote Similarity 0.6788 NPC305717
Remote Similarity 0.6786 NPC288903
Remote Similarity 0.6786 NPC244866
Remote Similarity 0.678 NPC261181
Remote Similarity 0.678 NPC34243
Remote Similarity 0.6777 NPC474308
Remote Similarity 0.6777 NPC12730
Remote Similarity 0.6777 NPC245561
Remote Similarity 0.6777 NPC118343
Remote Similarity 0.6774 NPC209632
Remote Similarity 0.6772 NPC319579
Remote Similarity 0.6772 NPC63345
Remote Similarity 0.6772 NPC474057
Remote Similarity 0.6772 NPC21162
Remote Similarity 0.6772 NPC260818
Remote Similarity 0.6769 NPC210531
Remote Similarity 0.6769 NPC51345
Remote Similarity 0.6767 NPC473243
Remote Similarity 0.6765 NPC246166
Remote Similarity 0.6765 NPC85565

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  327.18
ALogP  -0.0128
MLogP  3.22
XLogP  5.54
HDA  4
HBD  1
Rotatable Bonds  12
TPSA  49.77
RO5 Violation  1