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Liu, H.; Papa, E.; Gramatica, P. QSAR Prediction of Estrogen Activity for a Large Set of Diverse Chemicals under the Guidance of OECD Principles. Chem. Res. Toxicol. 2006, 19, 11, 1540–1548.

151 compounds | Property LogRBA: Estrogen receptor relative binding affinity

ID Name LogRBA Details
1 Diethylstilbestrol (DES) 2.6 View
2 Hexestrol 2.48 View
3 Ethynylestradiol 2.28 View
4 4-Hydroxy-tamoxifen 2.24 View
5 17beta-Estradiol 2 View
6 4-OH-Estradiol 1.82 View
7 Zearalenol 1.63 View
8 ICI 182780 1.57 View
9 Dienestrol 1.57 View
10 alpha-Zearalanol 1.48 View
11 2-OH-Estradiol 1.47 View
12 Mestilbol 1.31 View
13 3,3'-Dihydroxyhexestrol 1.19 View
14 Droloxifene 1.18 View
15 Dimethylstilbestrol 1.16 View
16 ICI 164384 1.16 View
17 17-Deoxyestradiol 1.14 View
18 Moxestrol 1.14 View
19 Hexestrol monomethyl ether 0.97 View
20 2,6-Dimethyl hexestrol 1.11 View
21 Estriol 0.99 View
22 Estrone 0.86 View
23 3-(p-Phenyl)-4-(p-tolyl)hexane 0.6 View
24 DL-Hexestrol 0.56 View
25 17alpha-Estradiol 0.49 View
26 Dihydroxymethoxychlor olefin 0.42 View
27 Mestranol 0.35 View
28 Zearalanone 0.32 View
29 Tamoxifen 0.21 View
30 Toremifene 0.14 View
31 alpha,alpha-Dimethyl-beta-ethyl allenolic acid -0.02 View
32 4-Ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin -0.05 View
33 Coumestrol -0.05 View
34 Clomiphene -0.14 View
35 Nafoxidine -0.14 View
36 6alpha-Hydroxy-estradiol -0.15 View
37 beta-Zearalanol -0.19 View
38 3-Hydroxy-estra-1,3,5(10)-trien-16-one -0.29 View
39 3-Deoxyestradiol -0.3 View
40 3,6,4'-Trihydroxyflavone -0.35 View
41 Genistein -0.36 View
42 4,4'-Dihydroxystilbene -0.55 View
43 HPTE -0.6 View
44 Monohydroxymethoxychlor olefin -0.63 View
45 2,3,4,5-Tetrachloro-4'-biphenylol -0.64 View
46 Norethynodrel -0.67 View
47 2,2',4,4'-Tetrahydroxybenzil -0.68 View
48 beta-Zearalenol -0.69 View
49 Equol -0.82 View
50 4',6-Dihydroxyflavone -0.82 View
51 Monohydroxymethoxychlor -0.89 View
52 3beta-Androstanediol -0.92 View
53 Bisphenol B -1.07 View
54 Phloretin -1.16 View
55 3,4-Bis(4-methoxyphenyl)-3-hexene -1.25 View
56 2',4,4'-Trihydroxychalcone -1.26 View
57 4,4'-(1,2-Ethanediyl)bisphenol -1.44 View
58 2,5-Dichloro-4'-biphenylol -1.44 View
59 16beta-Hydroxy-16-methyl-3-methylether-17beta-estradiol -1.48 View
60 Aurin -1.5 View
61 Nordihydroguaiaretic acid -1.51 View
62 Nonylphenol -1.53 View
63 Apigenin -1.55 View
64 Kaempferol -1.61 View
65 Daidzein -1.65 View
67 4-Dodecylphenol -1.73 View
68 2-Ethylhexyl-4-hydroxybenzoate -1.74 View
69 4-t-Octylphenol -1.82 View
70 Phenolphthalein -1.87 View
72 Heptyl p-hydroxybenzoate -2.09 View
73 Bisphenol A -2.11 View
74 Naringenin -2.13 View
75 4-Chloro-4'-biphenylol -2.18 View
76 3-Deoxy-estrone -2.2 View
77 p-Cumyl phenol -2.3 View
78 4-n-Octylphenol -2.31 View
79 Fisetin -2.35 View
80 3',4',7-Trihydroxy isoflavone -2.35 View
81 Biochanin A -2.37 View
82 4'-Hydroxychalcone -2.43 View
83 2,2'-Methylenebis(4-chlorophenol) -2.45 View
84 4,4'-Dihydoxy-benzophenone -2.46 View
85 Benzyl 4-hydroxybenzoate -2.54 View
86 4-Hydroxychalcone -2.55 View
87 2,4-Dihydroxybenzophenone -2.61 View
88 4'-hydroxyflavanone -2.65 View
89 3alpha-Androstanediol -2.67 View
90 4-Phenethylphenol -2.69 View
92 Prunetin -2.74 View
93 Myricetin -2.75 View
94 2-Chloro-4-biphenylol -2.77 View
95 3'-hydroxyflavanone -2.78 View
96 Triphenylethylene -2.78 View
97 Chalcone -2.82 View
98 o,p'-DDT -2.85 View
99 4-Heptyloxyphenol -2.88 View
100 Dihydrotestosterone -2.89 View
101 Formononetin -2.98 View
102 Bis(4-hydroxyphenyl)methane -3.02 View
103 4-Hydroxybiphenyl -3.04 View
104 6-Hydroxyflavanone -3.05 View
105 Baicalein -3.05 View
106 n-Butyl 4-hydroxybenzoate -3.07 View
107 4,4'-Sulfonyldiphenol -3.07 View
108 Morin -3.35 View
109 Diphenolic acid -3.13 View
110 1,3-Diphenyltetramethyldisiloxane -3.16 View
111 n-Propyl 4-hydroxybenzoate -3.22 View
112 Ethyl 4-hydroxybenzoate -3.22 View
113 3,3',5,5'-Tetrachloro-4,4'-biphenyldiol -3.25 View
114 Phenol red -3.25 View
115 4-tert-Amylphenol -3.26 View
116 4-sec-Butylphenol -3.37 View
117 4-Chloro-3-methylphenol -3.38 View
118 6-Hydroxyflavone -3.41 View
119 3-Phenylphenol -3.44 View
120 4-(Benzyloxyl)phenol -3.44 View
121 Methyl 4-hydroxybenzoate -3.44 View
122 2-sec-Butylphenol -3.54 View
123 4-tert-Butylphenol -3.61 View
124 2,4'-Dichlorobiphenyl -3.61 View
125 2-Chloro-4-methyl phenol -3.66 View
126 4-Chloro-2-methyl phenol -3.67 View
127 Phenolphthalin -3.67 View
128 7-Hydroxyflavanone -3.73 View
129 3-Ethylphenol -3.87 View
131 4-Ethylphenol -4.17 View
132 4-Cresol -4.5 View
K1 2,2',3,3',4',5,5'-heptachloro-4-biphenylol -1.5 View
K2 2,2',3,3',4',5-hexachloro-4-biphenylol -1.65 View
K3 2,2',3',4,4',5,5'-heptachloro-3-biphenylol -1.55 View
K4 2,2',3,4',5,5',6-heptachloro-4-biphenylol -1.5 View
K5 2,2',3,4',5,5'-hexachloro-4-biphenylol -2.02 View
K6 2,2',3',4',5'-pentachloro-4-biphenylol -1.5 View
K7 2,2',3',4',6'-pentachloro-4-biphenylol -1.01 View
K8 2,2',3',5',6'-pentachloro-4-biphenylol -1.55 View
K9 2,2',4',6'-tetrachloro-4-biphenylol -1.01 View
K10 2',3,3',4',5'-pentachloro-4-biphenylol -1.46 View
K11 2,3,3',4',5-pentachloro-4-biphenylol -2.02 View
K12 2',3,3',4',5-pentachloro-4-biphenylol -2.51 View
K13 2',3,3',4',6'-pentachloro-4-biphenylol -1.39 View
K14 2',3,3',5',6'-pentachloro-4-biphenylol -1.72 View
K15 2',3,4',6'-tetrachloro-4-biphenylol -1.24 View
K16 2,4,6-trichloro-4'-biphenylol -0.11 View
K17 5-androstenediol -0.49 View
K18 16a-bromoestradiol 1.41 View
K19 16-ketoestradiol -0.38 View
K20 17-epiestriol 0.98 View
K21 2-hydroxyestrone -0.19 View
K22 Raloxifene 1.37 View
K23 Zearalenone 0.37 View

Bibliography

  1. Liu, H.; Papa, E.; Gramatica, P. QSAR Prediction of Estrogen Activity for a Large Set of Diverse Chemicals under the Guidance of OECD Principles. Chem. Res. Toxicol. 2006, 19, 1540–1548. http://dx.doi.org/10.1021/tx0601509