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Compound InformationSONAR Target prediction
Name:

ESTRADIOL CYPIONATE

Unique Identifier:SPE01500283
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:360.276 g/mol
X log p:7.388  (online calculus)
Lipinksi Failures1
TPSA26.3
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:3
Rotatable Bond Count:5
Canonical Smiles:CC12CCC3C(CCc4cc(O)ccc34)C1CCC2OC(=O)CCC1CCCC1
Source:semisynthetic
Therapeutics:estrogen

Found: 205 nonactive as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [205]
Species: 4932
Condition: NPR1
Replicates: 2
Raw OD Value: r im 0.9894±0.00622254
Normalized OD Score: sc h 0.9819±0.00472004
Z-Score: 0.8006±0.344657
p-Value: 0.436972
Z-Factor: -5.07539
Fitness Defect: 0.8279
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:2|H2
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: 17<< Back 1 2 3
4103527 (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) octadecanoate
4474060 (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) undecanoate
4630920 (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)
3-cyclohexylpropanoate
5702051 [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]
3-cyclopentylpropanoate
6713666 [(8R,9R,13R,14R,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-
yl] 3-cyclopentylpropanoate

internal high similarity DBLink | Rows returned: 3
SPE01501184 0.9432
SPE01501179 0.9659
SPE01500284 0.9886

active | Cluster 13982 | Additional Members: 12 | Rows returned: 4
SPE01500284 0.394736842105263
SPE01501179 0.366197183098592
SPE01501184 0.318181818181818
SPE01500282 0

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