Drug Information

Drug ID:  NPD4106
Drug Name:  
Molecular Formula:  C20H25NO3
Canonical SMILES:  CCN(CCOC(=O)C(c1ccccc1)(c1ccccc1)O)CC
Standard InCHI:  InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3
Standard InCHIKey:  IVQOFBKHQCTVQV-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4106

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 0.8333 NPC65310
Intermediate Similarity 0.8087 NPC160382
Intermediate Similarity 0.7739 NPC210529
Intermediate Similarity 0.7739 NPC160548
Intermediate Similarity 0.7739 NPC175852
Intermediate Similarity 0.7687 NPC313663
Intermediate Similarity 0.7615 NPC471466
Intermediate Similarity 0.7607 NPC316797
Intermediate Similarity 0.7561 NPC158282
Intermediate Similarity 0.7557 NPC474847
Intermediate Similarity 0.7557 NPC4974
Intermediate Similarity 0.7541 NPC158854
Intermediate Similarity 0.7481 NPC14141
Intermediate Similarity 0.7481 NPC285394
Intermediate Similarity 0.7462 NPC84281
Intermediate Similarity 0.7462 NPC213126
Intermediate Similarity 0.7462 NPC317474
Intermediate Similarity 0.7462 NPC291027
Intermediate Similarity 0.7462 NPC169485
Intermediate Similarity 0.7459 NPC281604
Intermediate Similarity 0.7445 NPC76785
Intermediate Similarity 0.7445 NPC90194
Intermediate Similarity 0.7445 NPC474787
Intermediate Similarity 0.7445 NPC79465
Intermediate Similarity 0.7445 NPC475598
Intermediate Similarity 0.7445 NPC260045
Intermediate Similarity 0.7445 NPC273907
Intermediate Similarity 0.7445 NPC474811
Intermediate Similarity 0.7445 NPC151706
Intermediate Similarity 0.7445 NPC475318
Intermediate Similarity 0.7445 NPC476102
Intermediate Similarity 0.7445 NPC118099
Intermediate Similarity 0.7445 NPC9687
Intermediate Similarity 0.7445 NPC49577
Intermediate Similarity 0.7445 NPC293377
Intermediate Similarity 0.7445 NPC474855
Intermediate Similarity 0.7402 NPC212891
Intermediate Similarity 0.7385 NPC476281
Intermediate Similarity 0.7385 NPC476184
Intermediate Similarity 0.7377 NPC156648
Intermediate Similarity 0.7353 NPC45191
Intermediate Similarity 0.7345 NPC9822
Intermediate Similarity 0.7333 NPC69496
Intermediate Similarity 0.7313 NPC199738
Intermediate Similarity 0.7313 NPC210950
Intermediate Similarity 0.7308 NPC80150
Intermediate Similarity 0.7308 NPC476183
Intermediate Similarity 0.7308 NPC190663
Intermediate Similarity 0.7299 NPC233910
Intermediate Similarity 0.7299 NPC245836
Intermediate Similarity 0.7273 NPC249067
Intermediate Similarity 0.7273 NPC476278
Intermediate Similarity 0.7258 NPC65855
Intermediate Similarity 0.7258 NPC292758
Intermediate Similarity 0.7244 NPC469509
Intermediate Similarity 0.7222 NPC48525
Intermediate Similarity 0.7218 NPC476241
Intermediate Similarity 0.7218 NPC476260
Intermediate Similarity 0.7217 NPC317645
Intermediate Similarity 0.7213 NPC105899
Intermediate Similarity 0.7213 NPC269457
Intermediate Similarity 0.7209 NPC76308
Intermediate Similarity 0.7209 NPC325295
Intermediate Similarity 0.7209 NPC45794
Intermediate Similarity 0.7206 NPC217431
Intermediate Similarity 0.72 NPC475002
Intermediate Similarity 0.72 NPC95126
Intermediate Similarity 0.7197 NPC160493
Intermediate Similarity 0.719 NPC255676
Intermediate Similarity 0.7177 NPC31274
Intermediate Similarity 0.7176 NPC243059
Intermediate Similarity 0.7176 NPC280827
Intermediate Similarity 0.7164 NPC295664
Intermediate Similarity 0.7164 NPC476125
Intermediate Similarity 0.7164 NPC476179
Intermediate Similarity 0.7154 NPC136962
Intermediate Similarity 0.7143 NPC127741
Intermediate Similarity 0.7143 NPC108286
Intermediate Similarity 0.7143 NPC234376
Intermediate Similarity 0.7132 NPC472707
Intermediate Similarity 0.7111 NPC136453
Intermediate Similarity 0.7109 NPC221275
Intermediate Similarity 0.7087 NPC265002
Intermediate Similarity 0.7087 NPC128368
Intermediate Similarity 0.7068 NPC26285
Intermediate Similarity 0.7063 NPC476003
Intermediate Similarity 0.7059 NPC105114
Intermediate Similarity 0.7059 NPC270654
Intermediate Similarity 0.7059 NPC89923
Intermediate Similarity 0.7059 NPC152850
Intermediate Similarity 0.7059 NPC239990
Intermediate Similarity 0.7059 NPC71933
Intermediate Similarity 0.7059 NPC289201
Intermediate Similarity 0.705 NPC108553
Intermediate Similarity 0.7037 NPC57607
Intermediate Similarity 0.7034 NPC206764
Intermediate Similarity 0.7031 NPC172525
Intermediate Similarity 0.7031 NPC474363
Intermediate Similarity 0.7031 NPC153053
Intermediate Similarity 0.7025 NPC228400
Intermediate Similarity 0.7025 NPC469481
Intermediate Similarity 0.7025 NPC42211
Intermediate Similarity 0.7025 NPC214200
Intermediate Similarity 0.7023 NPC311091
Intermediate Similarity 0.7023 NPC471033
Intermediate Similarity 0.7018 NPC322387
Intermediate Similarity 0.7016 NPC472316
Intermediate Similarity 0.7016 NPC475203
Intermediate Similarity 0.7016 NPC474376
Intermediate Similarity 0.7016 NPC472315
Intermediate Similarity 0.7015 NPC469927
Intermediate Similarity 0.7008 NPC66208
Intermediate Similarity 0.7008 NPC321852
Intermediate Similarity 0.7007 NPC296712
Intermediate Similarity 0.7 NPC105141
Intermediate Similarity 0.7 NPC242764
Intermediate Similarity 0.7 NPC128249
Intermediate Similarity 0.7 NPC229242
Remote Similarity 0.6992 NPC242913
Remote Similarity 0.6992 NPC19136
Remote Similarity 0.6992 NPC280616
Remote Similarity 0.6992 NPC171831
Remote Similarity 0.6991 NPC294134
Remote Similarity 0.6985 NPC79608
Remote Similarity 0.6984 NPC326187
Remote Similarity 0.6983 NPC86670
Remote Similarity 0.6983 NPC274455
Remote Similarity 0.6983 NPC70940
Remote Similarity 0.6978 NPC275538
Remote Similarity 0.6977 NPC186933
Remote Similarity 0.697 NPC204784
Remote Similarity 0.6967 NPC25458
Remote Similarity 0.6967 NPC318154
Remote Similarity 0.6967 NPC304873
Remote Similarity 0.6963 NPC236981
Remote Similarity 0.6957 NPC301857
Remote Similarity 0.6953 NPC272524
Remote Similarity 0.695 NPC202743
Remote Similarity 0.6944 NPC251439
Remote Similarity 0.6942 NPC118343
Remote Similarity 0.6942 NPC325497
Remote Similarity 0.6942 NPC217621
Remote Similarity 0.694 NPC142577
Remote Similarity 0.694 NPC472271
Remote Similarity 0.6934 NPC476353
Remote Similarity 0.6929 NPC63345
Remote Similarity 0.6929 NPC260818
Remote Similarity 0.6923 NPC210531
Remote Similarity 0.6917 NPC473243
Remote Similarity 0.6912 NPC246166
Remote Similarity 0.6912 NPC85565
Remote Similarity 0.6911 NPC329556
Remote Similarity 0.6911 NPC474365
Remote Similarity 0.6911 NPC301943
Remote Similarity 0.6906 NPC157311
Remote Similarity 0.6905 NPC475282
Remote Similarity 0.6905 NPC318327
Remote Similarity 0.6905 NPC469636
Remote Similarity 0.6901 NPC6570
Remote Similarity 0.6901 NPC68865
Remote Similarity 0.6894 NPC237420
Remote Similarity 0.6894 NPC310467
Remote Similarity 0.6891 NPC172925
Remote Similarity 0.6885 NPC158623
Remote Similarity 0.6884 NPC115797
Remote Similarity 0.6884 NPC165726
Remote Similarity 0.6884 NPC213969
Remote Similarity 0.6884 NPC51448
Remote Similarity 0.688 NPC37115
Remote Similarity 0.6879 NPC173034
Remote Similarity 0.6875 NPC471188
Remote Similarity 0.6875 NPC473301
Remote Similarity 0.6875 NPC474314
Remote Similarity 0.6866 NPC56634
Remote Similarity 0.6861 NPC275576
Remote Similarity 0.6861 NPC470765
Remote Similarity 0.6861 NPC476033
Remote Similarity 0.686 NPC322598
Remote Similarity 0.686 NPC271475
Remote Similarity 0.686 NPC35448
Remote Similarity 0.686 NPC78701
Remote Similarity 0.6857 NPC8761
Remote Similarity 0.6857 NPC44805
Remote Similarity 0.6855 NPC261573
Remote Similarity 0.6855 NPC8931
Remote Similarity 0.6855 NPC120693
Remote Similarity 0.6855 NPC269644
Remote Similarity 0.6853 NPC316906
Remote Similarity 0.685 NPC174099
Remote Similarity 0.6846 NPC217111
Remote Similarity 0.6846 NPC93181
Remote Similarity 0.6846 NPC306740
Remote Similarity 0.6842 NPC160235
Remote Similarity 0.6842 NPC95965
Remote Similarity 0.6842 NPC475710
Remote Similarity 0.6842 NPC472708
Remote Similarity 0.6838 NPC138798
Remote Similarity 0.6838 NPC85511
Remote Similarity 0.6833 NPC3371
Remote Similarity 0.6831 NPC168799

Drug Structure

External Identifiers

TTD   DNC000293
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9330
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  327.18
ALogP  -0.0945
MLogP  3.22
XLogP  5.509
HDA  4
HBD  1
Rotatable Bonds  12
TPSA  49.77
RO5 Violation  1