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Compound InformationSONAR Target prediction
Name:

ESTRIOL BENZYL ETHER

Unique Identifier:SPE01501191
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C25H30O3
Molecular Weight:348.266 g/mol
X log p:17.354  (online calculus)
Lipinksi Failures1
TPSA9.23
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:3
Rotatable Bond Count:3
Canonical Smiles:CC12CCC3C(CCc4cc(OCc5ccccc5)ccc34)C1CC(O)C2O
Therapeutics:estrogen

Found: 99 active | as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [99]
Species: 4932
Condition: BEM2
Replicates: 2
Raw OD Value: r im 0.0423±0.00275772
Normalized OD Score: sc h 0.0637±0.0040067
Z-Score: -50.6264±1.87504
p-Value: 0
Z-Factor: 0.932905
Fitness Defect: INF
Bioactivity Statement: Toxic
Experimental Conditions
Library:Spectrum
Plate Number and Position:15|B5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.60 Celcius
Date:2006-03-25 YYYY-MM-DD
Plate CH Control (+):0.04225000000000001±0.00169
Plate DMSO Control (-):0.64105±0.01084
Plate Z-Factor:0.9259
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DBLink | Rows returned: 2
3271 13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
5702175 (16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-d
iol

internal high similarity DBLink | Rows returned: 0

active | Cluster 3283 | Additional Members: 12 | Rows returned: 71 2 Next >> 
SPE01505077 0.487179487179487
LOPAC 00476 0.460674157303371
SPE01501180 0.416666666666667
SPE01501178 0.333333333333333
SPE01501182 0.305555555555556
LAT002A11 0

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