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Compound InformationSONAR Target prediction
Name:

ESTRADIOL VALERATE

Unique Identifier:SPE01500284
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:324.244 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:5
Canonical Smiles:CCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C
Source:semisynthetic
Therapeutics:estrogen

Found: 200 nonactive | as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [200]
Species: 4932
Condition: NPR1
Replicates: 2
Raw OD Value: r im 0.9853±0.0140007
Normalized OD Score: sc h 0.9827±0.0100035
Z-Score: 0.8215±0.508927
p-Value: 0.440878
Z-Factor: -6.35305
Fitness Defect: 0.819
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:2|H3
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2012-09-18 YYYY-MM-DD
Plate CH Control (+):0.001975±0.00339
Plate DMSO Control (-):1.0007±0.03066
Plate Z-Factor:0.8723
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DBLink | Rows returned: 6
3267 (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) pentanoate
13791 [(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-
yl] pentanoate
163332 [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]
pentanoate
6572584 [(8R,9S,13R,14R,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-
yl] pentanoate
7002644 [(8S,9S,13S,14R,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-
yl] pentanoate
7060996 [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-
yl] pentanoate

internal high similarity DBLink | Rows returned: 3
SPE01501184 0.9540
SPE01501179 0.9770
SPE01500283 0.9886

active | Cluster 13982 | Additional Members: 12 | Rows returned: 3
SPE01501179 0.366197183098592
SPE01501184 0.318181818181818
SPE01500282 0

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