Drug Information

Drug ID:  NPD4807
Drug Name:  Oxyphenonium
Molecular Formula:  C21H34NO3
Canonical SMILES:  CC[N+](CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)(CC)C
Standard InCHI:  InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1
Standard InCHIKey:  GFRUPHOKLBPHTQ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD4807

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 0.8268 NPC65310
Intermediate Similarity 0.8017 NPC160382
Intermediate Similarity 0.7761 NPC313663
Intermediate Similarity 0.7672 NPC175852
Intermediate Similarity 0.7672 NPC210529
Intermediate Similarity 0.7672 NPC160548
Intermediate Similarity 0.7597 NPC476184
Intermediate Similarity 0.7597 NPC476281
Intermediate Similarity 0.7557 NPC471466
Intermediate Similarity 0.7538 NPC317474
Intermediate Similarity 0.7538 NPC84281
Intermediate Similarity 0.7538 NPC169485
Intermediate Similarity 0.7538 NPC291027
Intermediate Similarity 0.7538 NPC213126
Intermediate Similarity 0.7519 NPC190663
Intermediate Similarity 0.7519 NPC476183
Intermediate Similarity 0.75 NPC474847
Intermediate Similarity 0.7481 NPC476278
Intermediate Similarity 0.748 NPC212891
Intermediate Similarity 0.748 NPC158854
Intermediate Similarity 0.7424 NPC476241
Intermediate Similarity 0.7424 NPC476260
Intermediate Similarity 0.7422 NPC45794
Intermediate Similarity 0.7407 NPC69496
Intermediate Similarity 0.7405 NPC160493
Intermediate Similarity 0.7395 NPC316797
Intermediate Similarity 0.7391 NPC474787
Intermediate Similarity 0.7391 NPC90194
Intermediate Similarity 0.7391 NPC475598
Intermediate Similarity 0.7391 NPC474811
Intermediate Similarity 0.7391 NPC79465
Intermediate Similarity 0.7391 NPC474855
Intermediate Similarity 0.7391 NPC49577
Intermediate Similarity 0.7391 NPC476102
Intermediate Similarity 0.7391 NPC293377
Intermediate Similarity 0.7391 NPC475318
Intermediate Similarity 0.7391 NPC273907
Intermediate Similarity 0.7391 NPC151706
Intermediate Similarity 0.7391 NPC260045
Intermediate Similarity 0.7391 NPC9687
Intermediate Similarity 0.7391 NPC118099
Intermediate Similarity 0.7391 NPC76785
Intermediate Similarity 0.7385 NPC80150
Intermediate Similarity 0.7372 NPC233910
Intermediate Similarity 0.7372 NPC245836
Intermediate Similarity 0.7368 NPC476125
Intermediate Similarity 0.7368 NPC476179
Intermediate Similarity 0.7368 NPC4974
Intermediate Similarity 0.736 NPC158282
Intermediate Similarity 0.7348 NPC108286
Intermediate Similarity 0.7293 NPC14141
Intermediate Similarity 0.7293 NPC285394
Intermediate Similarity 0.728 NPC475002
Intermediate Similarity 0.728 NPC95126
Intermediate Similarity 0.7258 NPC281604
Intermediate Similarity 0.7258 NPC31274
Intermediate Similarity 0.7214 NPC127741
Intermediate Similarity 0.7213 NPC19136
Intermediate Similarity 0.7209 NPC105141
Intermediate Similarity 0.7209 NPC242764
Intermediate Similarity 0.7206 NPC296712
Intermediate Similarity 0.7188 NPC221275
Intermediate Similarity 0.7188 NPC469509
Intermediate Similarity 0.7177 NPC156648
Intermediate Similarity 0.7174 NPC45191
Intermediate Similarity 0.7165 NPC128368
Intermediate Similarity 0.7165 NPC48525
Intermediate Similarity 0.7155 NPC317645
Intermediate Similarity 0.7154 NPC76308
Intermediate Similarity 0.7154 NPC325295
Intermediate Similarity 0.7132 NPC71933
Intermediate Similarity 0.7132 NPC199738
Intermediate Similarity 0.7132 NPC105114
Intermediate Similarity 0.7132 NPC89923
Intermediate Similarity 0.7132 NPC210950
Intermediate Similarity 0.7132 NPC239990
Intermediate Similarity 0.7132 NPC152850
Intermediate Similarity 0.713 NPC9822
Intermediate Similarity 0.7121 NPC473243
Intermediate Similarity 0.7121 NPC280827
Intermediate Similarity 0.7121 NPC243059
Intermediate Similarity 0.7111 NPC57607
Intermediate Similarity 0.7109 NPC153053
Intermediate Similarity 0.7105 NPC322387
Intermediate Similarity 0.7099 NPC310467
Intermediate Similarity 0.7099 NPC237420
Intermediate Similarity 0.7097 NPC136962
Intermediate Similarity 0.7092 NPC68865
Intermediate Similarity 0.7092 NPC6570
Intermediate Similarity 0.709 NPC469927
Intermediate Similarity 0.708 NPC165726
Intermediate Similarity 0.708 NPC51448
Intermediate Similarity 0.708 NPC213969
Intermediate Similarity 0.708 NPC115797
Intermediate Similarity 0.708 NPC472707
Intermediate Similarity 0.7073 NPC249067
Intermediate Similarity 0.7069 NPC70940
Intermediate Similarity 0.7069 NPC274455
Intermediate Similarity 0.7069 NPC86670
Intermediate Similarity 0.7063 NPC65855
Intermediate Similarity 0.7063 NPC292758
Intermediate Similarity 0.7059 NPC136453
Intermediate Similarity 0.7059 NPC470765
Intermediate Similarity 0.7059 NPC275576
Intermediate Similarity 0.7054 NPC186933
Intermediate Similarity 0.7049 NPC304873
Intermediate Similarity 0.7037 NPC138798
Intermediate Similarity 0.7037 NPC236981
Intermediate Similarity 0.7029 NPC217431
Intermediate Similarity 0.7023 NPC169328
Intermediate Similarity 0.7016 NPC105899
Intermediate Similarity 0.7016 NPC269457
Intermediate Similarity 0.7015 NPC26285
Intermediate Similarity 0.7008 NPC476003
Intermediate Similarity 0.7007 NPC473220
Intermediate Similarity 0.7007 NPC470753
Intermediate Similarity 0.7007 NPC169913
Intermediate Similarity 0.7 NPC233692
Remote Similarity 0.6992 NPC255676
Remote Similarity 0.6985 NPC295664
Remote Similarity 0.6984 NPC475282
Remote Similarity 0.6984 NPC469636
Remote Similarity 0.698 NPC162104
Remote Similarity 0.6978 NPC157311
Remote Similarity 0.6977 NPC172525
Remote Similarity 0.6977 NPC474363
Remote Similarity 0.6972 NPC472247
Remote Similarity 0.6972 NPC477896
Remote Similarity 0.697 NPC254233
Remote Similarity 0.6967 NPC214200
Remote Similarity 0.6967 NPC228400
Remote Similarity 0.6967 NPC469481
Remote Similarity 0.696 NPC472315
Remote Similarity 0.696 NPC475203
Remote Similarity 0.696 NPC474376
Remote Similarity 0.696 NPC472316
Remote Similarity 0.6953 NPC471188
Remote Similarity 0.6953 NPC270699
Remote Similarity 0.6953 NPC321852
Remote Similarity 0.6953 NPC66208
Remote Similarity 0.6953 NPC234376
Remote Similarity 0.6953 NPC82899
Remote Similarity 0.6944 NPC473301
Remote Similarity 0.6942 NPC271475
Remote Similarity 0.6942 NPC229242
Remote Similarity 0.6939 NPC145113
Remote Similarity 0.6939 NPC135121
Remote Similarity 0.6935 NPC242913
Remote Similarity 0.6935 NPC171831
Remote Similarity 0.6935 NPC280616
Remote Similarity 0.6934 NPC137416
Remote Similarity 0.693 NPC294134
Remote Similarity 0.6929 NPC8761
Remote Similarity 0.6929 NPC326187
Remote Similarity 0.6929 NPC44805
Remote Similarity 0.6923 NPC472545
Remote Similarity 0.6923 NPC84288
Remote Similarity 0.6923 NPC217111
Remote Similarity 0.6923 NPC472551
Remote Similarity 0.6923 NPC93181
Remote Similarity 0.6918 NPC472546
Remote Similarity 0.6917 NPC204784
Remote Similarity 0.6917 NPC160235
Remote Similarity 0.6912 NPC473938
Remote Similarity 0.6912 NPC85511
Remote Similarity 0.6911 NPC25458
Remote Similarity 0.6911 NPC318154
Remote Similarity 0.6901 NPC311492
Remote Similarity 0.6901 NPC28836
Remote Similarity 0.6901 NPC136608
Remote Similarity 0.6901 NPC38420
Remote Similarity 0.6899 NPC265002
Remote Similarity 0.6899 NPC272524
Remote Similarity 0.6897 NPC251439
Remote Similarity 0.6889 NPC142577
Remote Similarity 0.6889 NPC293831
Remote Similarity 0.6889 NPC369
Remote Similarity 0.6885 NPC325497
Remote Similarity 0.6885 NPC217621
Remote Similarity 0.6885 NPC146351
Remote Similarity 0.6884 NPC476353
Remote Similarity 0.6879 NPC108553
Remote Similarity 0.6879 NPC233860
Remote Similarity 0.6879 NPC239358
Remote Similarity 0.6875 NPC46098
Remote Similarity 0.6875 NPC39549
Remote Similarity 0.6875 NPC260818
Remote Similarity 0.6875 NPC305912
Remote Similarity 0.6875 NPC307357
Remote Similarity 0.6875 NPC1082
Remote Similarity 0.6875 NPC133308
Remote Similarity 0.6875 NPC268841
Remote Similarity 0.687 NPC210531
Remote Similarity 0.6866 NPC133389
Remote Similarity 0.6866 NPC183339
Remote Similarity 0.6866 NPC234337
Remote Similarity 0.6861 NPC317163
Remote Similarity 0.6861 NPC246166
Remote Similarity 0.686 NPC477767
Remote Similarity 0.686 NPC270654

Drug Structure

External Identifiers

TTD   DAP001124
DrugBank   DB00219
ChEMBL   CHEMBL1201286
IUPHAR/BPS   7257
PharmaGKB   PA164752252
KEGG Drug  
PubChem CID   5749
ChEBI   94329
CAS Number  14214-84-7

Drug Properties

Molecular Weight  348.25
ALogP  -2.1082
MLogP  3.33
XLogP  4.855
HDA  3
HBD  1
Rotatable Bonds  13
TPSA  46.53
RO5 Violation  0