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Compound InformationSONAR Target prediction
Name:

ESTRADIOL ACETATE

Unique Identifier:SPE01501184
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:288.212 g/mol
X log p:7.127  (online calculus)
Lipinksi Failures1
TPSA26.3
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:3
Rotatable Bond Count:2
Canonical Smiles:CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C
Source:semisynthetic
Therapeutics:estrogen

Found: 29 active | as graph: single | with analogs [1] << Back 21 22 23 24 25 26 27 28 29 Next >> [29]
Species: 4932
Condition: BNI4
Replicates: 2
Raw OD Value: r im 0.5830±0.0412243
Normalized OD Score: sc h 0.8063±0.0161854
Z-Score: -5.9933±0.0256485
p-Value: 0.00000000206924
Z-Factor: 0.378134
Fitness Defect: 19.9961
Bioactivity Statement: Active
Experimental Conditions
Library:Spectrum
Plate Number and Position:15|B7
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.70 Celcius
Date:2006-03-22 YYYY-MM-DD
Plate CH Control (+):0.0392±0.00059
Plate DMSO Control (-):0.687775±0.01783
Plate Z-Factor:0.9314
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DBLink | Rows returned: 4
66436 [(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]
acetate
266198 (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl) acetate
628698 (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
6852404 [(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-
yl] acetate

internal high similarity DBLink | Rows returned: 3
SPE01500283 0.9432
SPE01500284 0.9540
SPE01501179 0.9765

active | Cluster 13982 | Additional Members: 12 | Rows returned: 3
SPE01500284 0.394736842105263
SPE01501179 0.366197183098592
SPE01500282 0

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