Drug Information

Drug ID:  NPD5736
Drug Name:  Estradiol Valerate
Molecular Formula:  C23H32O3
Canonical SMILES:  CCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
Standard InCHI:  InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1
Standard InCHIKey:  RSEPBGGWRJCQGY-RBRWEJTLSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD5736

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 0.9008 NPC48342
High Similarity 0.9008 NPC164649
High Similarity 0.8934 NPC42657
High Similarity 0.8898 NPC30491
High Similarity 0.8898 NPC262936
High Similarity 0.8862 NPC190501
High Similarity 0.8862 NPC318552
High Similarity 0.8819 NPC269598
High Similarity 0.88 NPC478058
High Similarity 0.879 NPC328504
High Similarity 0.876 NPC288290
High Similarity 0.872 NPC142198
High Similarity 0.872 NPC77569
High Similarity 0.8651 NPC121168
High Similarity 0.8629 NPC79933
High Similarity 0.8629 NPC473974
High Similarity 0.8629 NPC31296
High Similarity 0.8629 NPC258366
High Similarity 0.8594 NPC137416
High Similarity 0.8593 NPC234548
High Similarity 0.8593 NPC248287
High Similarity 0.8583 NPC322753
High Similarity 0.8571 NPC162935
High Similarity 0.8571 NPC249340
High Similarity 0.856 NPC68339
High Similarity 0.8537 NPC137496
High Similarity 0.8537 NPC154511
High Similarity 0.8537 NPC257540
High Similarity 0.8537 NPC247858
High Similarity 0.8537 NPC474358
High Similarity 0.8537 NPC474387
High Similarity 0.8516 NPC265413
High Similarity 0.8516 NPC10154
High Similarity 0.8504 NPC321402
Intermediate Similarity 0.8492 NPC241001
Intermediate Similarity 0.8433 NPC11266
Intermediate Similarity 0.8425 NPC253627
Intermediate Similarity 0.8413 NPC99734
Intermediate Similarity 0.8413 NPC478121
Intermediate Similarity 0.8372 NPC181334
Intermediate Similarity 0.8372 NPC15127
Intermediate Similarity 0.837 NPC472804
Intermediate Similarity 0.837 NPC477874
Intermediate Similarity 0.837 NPC173569
Intermediate Similarity 0.8359 NPC11250
Intermediate Similarity 0.8358 NPC49742
Intermediate Similarity 0.8333 NPC86257
Intermediate Similarity 0.8333 NPC131684
Intermediate Similarity 0.8309 NPC249817
Intermediate Similarity 0.8309 NPC476699
Intermediate Similarity 0.8308 NPC87985
Intermediate Similarity 0.8306 NPC147179
Intermediate Similarity 0.8298 NPC66894
Intermediate Similarity 0.8298 NPC8102
Intermediate Similarity 0.8295 NPC198014
Intermediate Similarity 0.8295 NPC471187
Intermediate Similarity 0.8286 NPC477207
Intermediate Similarity 0.8281 NPC475166
Intermediate Similarity 0.8268 NPC135467
Intermediate Similarity 0.8268 NPC260832
Intermediate Similarity 0.8252 NPC477206
Intermediate Similarity 0.8248 NPC471152
Intermediate Similarity 0.8248 NPC475482
Intermediate Similarity 0.8248 NPC198621
Intermediate Similarity 0.8248 NPC22676
Intermediate Similarity 0.8248 NPC216940
Intermediate Similarity 0.824 NPC308311
Intermediate Similarity 0.824 NPC38893
Intermediate Similarity 0.824 NPC477137
Intermediate Similarity 0.824 NPC219112
Intermediate Similarity 0.824 NPC308828
Intermediate Similarity 0.8235 NPC279463
Intermediate Similarity 0.8231 NPC474532
Intermediate Similarity 0.8226 NPC268160
Intermediate Similarity 0.8222 NPC18982
Intermediate Similarity 0.8222 NPC475346
Intermediate Similarity 0.8222 NPC475457
Intermediate Similarity 0.8222 NPC475627
Intermediate Similarity 0.8203 NPC21216
Intermediate Similarity 0.8203 NPC259703
Intermediate Similarity 0.8203 NPC32322
Intermediate Similarity 0.8201 NPC473612
Intermediate Similarity 0.8195 NPC30174
Intermediate Similarity 0.8182 NPC11554
Intermediate Similarity 0.8175 NPC477136
Intermediate Similarity 0.8175 NPC325295
Intermediate Similarity 0.8175 NPC76308
Intermediate Similarity 0.8168 NPC137750
Intermediate Similarity 0.8162 NPC194970
Intermediate Similarity 0.816 NPC192948
Intermediate Similarity 0.816 NPC35797
Intermediate Similarity 0.8143 NPC272907
Intermediate Similarity 0.8143 NPC35212
Intermediate Similarity 0.8143 NPC2681
Intermediate Similarity 0.8116 NPC477592
Intermediate Similarity 0.811 NPC471671
Intermediate Similarity 0.811 NPC328694
Intermediate Similarity 0.811 NPC469609
Intermediate Similarity 0.8108 NPC10945
Intermediate Similarity 0.8106 NPC471930
Intermediate Similarity 0.8106 NPC471935
Intermediate Similarity 0.8106 NPC471929
Intermediate Similarity 0.8095 NPC92
Intermediate Similarity 0.8095 NPC469663
Intermediate Similarity 0.8088 NPC476282
Intermediate Similarity 0.8085 NPC310621
Intermediate Similarity 0.8085 NPC252133
Intermediate Similarity 0.8085 NPC477873
Intermediate Similarity 0.8085 NPC469447
Intermediate Similarity 0.8077 NPC176208
Intermediate Similarity 0.8071 NPC3218
Intermediate Similarity 0.8071 NPC172311
Intermediate Similarity 0.8071 NPC304110
Intermediate Similarity 0.8071 NPC27518
Intermediate Similarity 0.8071 NPC472801
Intermediate Similarity 0.8065 NPC228425
Intermediate Similarity 0.8062 NPC164852
Intermediate Similarity 0.8058 NPC477593
Intermediate Similarity 0.8058 NPC139243
Intermediate Similarity 0.8058 NPC116742
Intermediate Similarity 0.8049 NPC141782
Intermediate Similarity 0.8047 NPC469644
Intermediate Similarity 0.8033 NPC31274
Intermediate Similarity 0.8031 NPC471926
Intermediate Similarity 0.8031 NPC304510
Intermediate Similarity 0.8031 NPC172219
Intermediate Similarity 0.8029 NPC477594
Intermediate Similarity 0.8016 NPC469719
Intermediate Similarity 0.8015 NPC165612
Intermediate Similarity 0.8015 NPC321502
Intermediate Similarity 0.8014 NPC477595
Intermediate Similarity 0.8 NPC249425
Intermediate Similarity 0.8 NPC279442
Intermediate Similarity 0.8 NPC470616
Intermediate Similarity 0.8 NPC470617
Intermediate Similarity 0.8 NPC154696
Intermediate Similarity 0.7986 NPC477208
Intermediate Similarity 0.7984 NPC176279
Intermediate Similarity 0.7984 NPC260323
Intermediate Similarity 0.7972 NPC19862
Intermediate Similarity 0.7972 NPC235195
Intermediate Similarity 0.7972 NPC53520
Intermediate Similarity 0.7972 NPC280717
Intermediate Similarity 0.7972 NPC271607
Intermediate Similarity 0.7971 NPC477596
Intermediate Similarity 0.7971 NPC252343
Intermediate Similarity 0.797 NPC71610
Intermediate Similarity 0.7958 NPC477209
Intermediate Similarity 0.7958 NPC235557
Intermediate Similarity 0.7953 NPC471925
Intermediate Similarity 0.7953 NPC471668
Intermediate Similarity 0.7953 NPC105141
Intermediate Similarity 0.7953 NPC242764
Intermediate Similarity 0.7953 NPC471928
Intermediate Similarity 0.7953 NPC471924
Intermediate Similarity 0.7943 NPC29599
Intermediate Similarity 0.7941 NPC476847
Intermediate Similarity 0.7941 NPC258073
Intermediate Similarity 0.7941 NPC243305
Intermediate Similarity 0.7939 NPC273336
Intermediate Similarity 0.7939 NPC182333
Intermediate Similarity 0.7937 NPC195922
Intermediate Similarity 0.7929 NPC182249
Intermediate Similarity 0.792 NPC250323
Intermediate Similarity 0.791 NPC108164
Intermediate Similarity 0.7905 NPC205392
Intermediate Similarity 0.7905 NPC105942
Intermediate Similarity 0.7903 NPC63345
Intermediate Similarity 0.7903 NPC13482
Intermediate Similarity 0.7902 NPC25491
Intermediate Similarity 0.7902 NPC26045
Intermediate Similarity 0.7902 NPC96447
Intermediate Similarity 0.7899 NPC471913
Intermediate Similarity 0.7895 NPC124030
Intermediate Similarity 0.7891 NPC610
Intermediate Similarity 0.7891 NPC200988
Intermediate Similarity 0.7891 NPC175799
Intermediate Similarity 0.7891 NPC145023
Intermediate Similarity 0.7891 NPC45794
Intermediate Similarity 0.7879 NPC77691
Intermediate Similarity 0.7872 NPC271494
Intermediate Similarity 0.7872 NPC155192
Intermediate Similarity 0.7872 NPC473591
Intermediate Similarity 0.7862 NPC472936
Intermediate Similarity 0.7862 NPC472938
Intermediate Similarity 0.7862 NPC472937
Intermediate Similarity 0.7857 NPC190212
Intermediate Similarity 0.7852 NPC176590
Intermediate Similarity 0.7852 NPC229894
Intermediate Similarity 0.7847 NPC126707
Intermediate Similarity 0.7846 NPC183339
Intermediate Similarity 0.7846 NPC133389
Intermediate Similarity 0.7846 NPC234337
Intermediate Similarity 0.7842 NPC43353
Intermediate Similarity 0.784 NPC95716
Intermediate Similarity 0.784 NPC77772
Intermediate Similarity 0.784 NPC139946
Intermediate Similarity 0.7836 NPC325294
Intermediate Similarity 0.7836 NPC100414
Intermediate Similarity 0.7836 NPC43000

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS   7655
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  356.24
ALogP  -0.5906
MLogP  3.66
XLogP  6.777
HDA  2
HBD  1
Rotatable Bonds  8
TPSA  46.53
RO5 Violation  1