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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: 5 active | as graph: single | with analogs << Back 1 2 3 4 5
Species: 4932
Condition: MT2481-pdr1pdr3-2nd
Replicates: 2
Raw OD Value: r im 0.4940±0.00431335
Normalized OD Score: sc h 0.6694±0.00462484
Z-Score: -5.7599±0.0842319
p-Value: 0.00000000893046
Z-Factor: -3.53512
Fitness Defect: 18.5338
Bioactivity Statement: Active
Experimental Conditions
Library:Spectrum
Plate Number and Position:12|A8
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.80 Celcius
Date:2007-09-27 YYYY-MM-DD
Plate CH Control (+):0.040075±0.00114
Plate DMSO Control (-):0.5593±0.08074
Plate Z-Factor:0.4777
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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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