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Compound InformationSONAR Target prediction
Name:

ESTRADIOL METHYL ETHER

Unique Identifier:SPE01501183
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:260.202 g/mol
X log p:7.007  (online calculus)
Lipinksi Failures1
TPSA9.23
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:2
Rotatable Bond Count:1
Canonical Smiles:COc1ccc2C3CCC4(C)C(O)CCC4C3CCc2c1
Source:semisynthetic
Reference:JACS 100: 6218 (1978)
Therapeutics:estrogen

Found: 143 active | as graph: single | with analogs [1] << Back 131 132 133 134 135 136 137 138 139 140  Next >> [143]
Species: 4932
Condition: BCK1
Replicates: 2
Raw OD Value: r im 0.7540±0.0265872
Normalized OD Score: sc h 0.6925±0.0321273
Z-Score: -12.4587±0.848144
p-Value: 9.66948e-33
Z-Factor: 0.691706
Fitness Defect: 73.7163
Bioactivity Statement: Active
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:22|D7
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2010-08-10 YYYY-MM-DD
Plate CH Control (+):0.09349999999999999±0.00405
Plate DMSO Control (-):0.9592499999999999±0.02350
Plate Z-Factor:0.9206
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DBLink | Rows returned: 431 2 3 4 5 6 7 8 Next >> 
13948 (17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
22205 13-ethyl-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
56775 3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
66432 (8S,9S,13S,14S,17S)-13-ethyl-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
86584 17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
227596 (8S,9S,13R,14S,16S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-o
l

internal high similarity DBLink | Rows returned: 5
NRB 03832 0.9259
NRB 03848 0.9259
LOPAC 01056 0.9740
SPE01501178 0.9740
NRB 03860 1.0000

active | Cluster 3283 | Additional Members: 12 | Rows returned: 71 2 Next >> 
SPE01501191 0.534883720930233
SPE01505077 0.487179487179487
LOPAC 00476 0.460674157303371
SPE01501180 0.416666666666667
SPE01501178 0.333333333333333
SPE01501182 0.305555555555556

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