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Compound InformationSONAR Target prediction
Name:

Equilin

Unique Identifier:Prest219
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C18H20O2
Molecular Weight:250.207 g/mol
X log p:7.469  (online calculus)
Lipinksi Failures1
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:2
Rotatable Bond Count:0
Canonical Smiles:CC12CCC3C(=CCc4cc(O)ccc34)C1CCC2=O
Generic_name:EQUILIN
Chemical_iupac_name:EQUILIN
Drug_type:Experimental
Drugbank_id:EXPT01355
Drug_category:Estradiol 17 Beta-Dehydrogenase 1 inhibitor
Organisms_affected:-1

Found: 3 nonactive as graph: single | with analogs 2 3 Next >> 
Species: 9606
Condition: TMPPre001
Replicates: 2
Raw OD Value: r im 682.0000±0
Normalized OD Score: sc h 0.9243±0
Z-Score: -1.7053±0
p-Value: 0.0881324
Z-Factor: -7.01944
Fitness Defect: 2.4289
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:11|E11
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.20 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):853.5±701.09504
Plate DMSO Control (-):849±311.18603
Plate Z-Factor:-72.3031
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DBLink | Rows returned: 3
3247 3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
223368 (9S,13S,14R)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
6604252 (9R,13S,14R)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

internal high similarity DBLink | Rows returned: 0

nonactive | Cluster 6450 | Additional Members: 2 | Rows returned: 1
SPE01500275 0

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