Drug Information

Drug ID:  NPD6541
Drug Name:  Toremifene
Molecular Formula:  C26H28ClNO
Canonical SMILES:  ClCC/C(=C(c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
Standard InCHI:  InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
Standard InCHIKey:  XFCLJVABOIYOMF-QPLCGJKRSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD6541

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 0.9746 NPC255253
Intermediate Similarity 0.7797 NPC316797
Intermediate Similarity 0.7786 NPC328267
Intermediate Similarity 0.7778 NPC313918
Intermediate Similarity 0.7769 NPC326801
Intermediate Similarity 0.7752 NPC263835
Intermediate Similarity 0.7674 NPC256369
Intermediate Similarity 0.7622 NPC247298
Intermediate Similarity 0.7619 NPC26524
Intermediate Similarity 0.7615 NPC321133
Intermediate Similarity 0.7563 NPC471576
Intermediate Similarity 0.7541 NPC470393
Intermediate Similarity 0.7519 NPC211218
Intermediate Similarity 0.7517 NPC245974
Intermediate Similarity 0.748 NPC113457
Intermediate Similarity 0.7465 NPC83289
Intermediate Similarity 0.7465 NPC189724
Intermediate Similarity 0.7465 NPC212850
Intermediate Similarity 0.7459 NPC38079
Intermediate Similarity 0.7459 NPC108875
Intermediate Similarity 0.744 NPC474272
Intermediate Similarity 0.7438 NPC300166
Intermediate Similarity 0.7407 NPC320242
Intermediate Similarity 0.7405 NPC59561
Intermediate Similarity 0.7405 NPC172253
Intermediate Similarity 0.7405 NPC43275
Intermediate Similarity 0.7398 NPC473855
Intermediate Similarity 0.7381 NPC95977
Intermediate Similarity 0.7377 NPC192596
Intermediate Similarity 0.7364 NPC303370
Intermediate Similarity 0.735 NPC321956
Intermediate Similarity 0.7333 NPC95733
Intermediate Similarity 0.7333 NPC62101
Intermediate Similarity 0.7323 NPC166837
Intermediate Similarity 0.7295 NPC51633
Intermediate Similarity 0.7279 NPC29477
Intermediate Similarity 0.7265 NPC71853
Intermediate Similarity 0.7258 NPC475269
Intermediate Similarity 0.7258 NPC42383
Intermediate Similarity 0.7252 NPC25648
Intermediate Similarity 0.7246 NPC283079
Intermediate Similarity 0.7244 NPC475852
Intermediate Similarity 0.7227 NPC471581
Intermediate Similarity 0.7222 NPC75440
Intermediate Similarity 0.7222 NPC201959
Intermediate Similarity 0.7222 NPC97811
Intermediate Similarity 0.7214 NPC471953
Intermediate Similarity 0.7214 NPC118419
Intermediate Similarity 0.7214 NPC274732
Intermediate Similarity 0.719 NPC95755
Intermediate Similarity 0.719 NPC470161
Intermediate Similarity 0.7185 NPC100099
Intermediate Similarity 0.7185 NPC36016
Intermediate Similarity 0.7179 NPC8002
Intermediate Similarity 0.7179 NPC177844
Intermediate Similarity 0.7179 NPC259134
Intermediate Similarity 0.7179 NPC99886
Intermediate Similarity 0.7177 NPC241224
Intermediate Similarity 0.7163 NPC325568
Intermediate Similarity 0.7153 NPC136112
Intermediate Similarity 0.7153 NPC141739
Intermediate Similarity 0.7143 NPC157473
Intermediate Similarity 0.7143 NPC151530
Intermediate Similarity 0.7132 NPC38761
Intermediate Similarity 0.7132 NPC76465
Intermediate Similarity 0.7131 NPC100870
Intermediate Similarity 0.7121 NPC323948
Intermediate Similarity 0.7121 NPC142042
Intermediate Similarity 0.7111 NPC54972
Intermediate Similarity 0.7101 NPC17837
Intermediate Similarity 0.7101 NPC218323
Intermediate Similarity 0.7101 NPC304630
Intermediate Similarity 0.7099 NPC47194
Intermediate Similarity 0.7092 NPC307123
Intermediate Similarity 0.7092 NPC97870
Intermediate Similarity 0.7092 NPC247018
Intermediate Similarity 0.709 NPC103916
Intermediate Similarity 0.7087 NPC146530
Intermediate Similarity 0.7083 NPC318591
Intermediate Similarity 0.7083 NPC231163
Intermediate Similarity 0.708 NPC86502
Intermediate Similarity 0.708 NPC294156
Intermediate Similarity 0.708 NPC106914
Intermediate Similarity 0.708 NPC134195
Intermediate Similarity 0.708 NPC246648
Intermediate Similarity 0.708 NPC256015
Intermediate Similarity 0.708 NPC197351
Intermediate Similarity 0.7077 NPC165106
Intermediate Similarity 0.7077 NPC141003
Intermediate Similarity 0.7077 NPC35344
Intermediate Similarity 0.7063 NPC11147
Intermediate Similarity 0.7063 NPC135464
Intermediate Similarity 0.7063 NPC176971
Intermediate Similarity 0.7063 NPC92623
Intermediate Similarity 0.7059 NPC150026
Intermediate Similarity 0.7059 NPC471314
Intermediate Similarity 0.7059 NPC471315
Intermediate Similarity 0.7054 NPC266932
Intermediate Similarity 0.705 NPC172403
Intermediate Similarity 0.7045 NPC81067
Intermediate Similarity 0.7045 NPC33900
Intermediate Similarity 0.7045 NPC9341
Intermediate Similarity 0.704 NPC283546
Intermediate Similarity 0.7037 NPC83279
Intermediate Similarity 0.7031 NPC306045
Intermediate Similarity 0.7031 NPC265211
Intermediate Similarity 0.7029 NPC102540
Intermediate Similarity 0.7029 NPC103420
Intermediate Similarity 0.7029 NPC285040
Intermediate Similarity 0.7029 NPC188022
Intermediate Similarity 0.7029 NPC17809
Intermediate Similarity 0.7016 NPC307425
Intermediate Similarity 0.7015 NPC163036
Intermediate Similarity 0.7015 NPC295259
Intermediate Similarity 0.7008 NPC258171
Intermediate Similarity 0.7008 NPC186469
Intermediate Similarity 0.7007 NPC307020
Remote Similarity 0.6993 NPC29650
Remote Similarity 0.6985 NPC127389
Remote Similarity 0.6985 NPC290451
Remote Similarity 0.6984 NPC473393
Remote Similarity 0.6984 NPC8302
Remote Similarity 0.6984 NPC233396
Remote Similarity 0.6984 NPC154899
Remote Similarity 0.6984 NPC128730
Remote Similarity 0.6978 NPC283049
Remote Similarity 0.6978 NPC276212
Remote Similarity 0.6978 NPC50315
Remote Similarity 0.6978 NPC230479
Remote Similarity 0.6978 NPC26879
Remote Similarity 0.6978 NPC301713
Remote Similarity 0.6977 NPC25067
Remote Similarity 0.6977 NPC2682
Remote Similarity 0.6977 NPC88868
Remote Similarity 0.6977 NPC231251
Remote Similarity 0.6972 NPC470392
Remote Similarity 0.6972 NPC474200
Remote Similarity 0.697 NPC473264
Remote Similarity 0.697 NPC475815
Remote Similarity 0.697 NPC51345
Remote Similarity 0.6966 NPC193528
Remote Similarity 0.6963 NPC8283
Remote Similarity 0.6963 NPC41801
Remote Similarity 0.6963 NPC93398
Remote Similarity 0.6963 NPC258979
Remote Similarity 0.6953 NPC309982
Remote Similarity 0.6953 NPC291837
Remote Similarity 0.695 NPC474227
Remote Similarity 0.6947 NPC90903
Remote Similarity 0.6944 NPC138365
Remote Similarity 0.694 NPC74821
Remote Similarity 0.694 NPC474214
Remote Similarity 0.694 NPC474040
Remote Similarity 0.6939 NPC470925
Remote Similarity 0.6935 NPC107101
Remote Similarity 0.6934 NPC71090
Remote Similarity 0.6934 NPC261661
Remote Similarity 0.6934 NPC27198
Remote Similarity 0.6934 NPC151237
Remote Similarity 0.6929 NPC149796
Remote Similarity 0.6929 NPC326447
Remote Similarity 0.6923 NPC66643
Remote Similarity 0.6923 NPC273984
Remote Similarity 0.6917 NPC258992
Remote Similarity 0.6917 NPC85292
Remote Similarity 0.6917 NPC229147
Remote Similarity 0.6917 NPC312105
Remote Similarity 0.6917 NPC54507
Remote Similarity 0.6912 NPC472596
Remote Similarity 0.6912 NPC318357
Remote Similarity 0.6912 NPC212559
Remote Similarity 0.6906 NPC110131
Remote Similarity 0.6906 NPC28476
Remote Similarity 0.6906 NPC81641
Remote Similarity 0.6906 NPC133407
Remote Similarity 0.6905 NPC12987
Remote Similarity 0.6905 NPC474603
Remote Similarity 0.6899 NPC82016
Remote Similarity 0.6897 NPC231884
Remote Similarity 0.6897 NPC167944
Remote Similarity 0.6897 NPC42793
Remote Similarity 0.6894 NPC161696
Remote Similarity 0.6889 NPC474320
Remote Similarity 0.6887 NPC115144
Remote Similarity 0.6887 NPC277857
Remote Similarity 0.6884 NPC315807
Remote Similarity 0.6884 NPC279379
Remote Similarity 0.6884 NPC470887
Remote Similarity 0.6884 NPC320287
Remote Similarity 0.6879 NPC31707
Remote Similarity 0.6879 NPC87224
Remote Similarity 0.6879 NPC274717
Remote Similarity 0.6879 NPC53986
Remote Similarity 0.6879 NPC222572
Remote Similarity 0.6879 NPC38664
Remote Similarity 0.6871 NPC314682
Remote Similarity 0.687 NPC153795
Remote Similarity 0.687 NPC42911
Remote Similarity 0.687 NPC290353
Remote Similarity 0.687 NPC165646

Drug Structure

External Identifiers

TTD   DAP000793
DrugBank   DB00539
ChEMBL   CHEMBL1655
IUPHAR/BPS   4325
PharmaGKB   PA451731
KEGG Drug  
PubChem CID   3005573
ChEBI   9635
CAS Number  89778-26-7

Drug Properties

Molecular Weight  405.19
ALogP  1.175
MLogP  3.99
XLogP  10.465
HDA  1
HBD  0
Rotatable Bonds  12
TPSA  12.47
RO5 Violation  1