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Compound InformationSONAR Target prediction
Name:

5alpha-Pregnan-3alpha-ol-11,20-dione

Unique Identifier:LOPAC 01140
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C21H32O3
Molecular Weight:304.255 g/mol
X log p:-0.808  (online calculus)
Lipinksi Failures0
TPSA34.14
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:3
Rotatable Bond Count:1
Canonical Smiles:CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C
Class:GABA
Action:Modulator
Selectivity:GABA-A

Found: 24 nonactive as graph: single | with analogs [1] << Back 21 22 23 24 Next >> [24]
Species: 4932
Condition: TEP1
Replicates: 2
Raw OD Value: r im 0.5850±0.0104652
Normalized OD Score: sc h 0.9872±0.0253828
Z-Score: -0.5957±1.09965
p-Value: 0.512674
Z-Factor: -659.803
Fitness Defect: 0.6681
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:12|E10
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:0.00 Celcius
Date:2005-05-17 YYYY-MM-DD
Plate CH Control (+):0.047275±0.00630
Plate DMSO Control (-):0.5660000000000001±0.03863
Plate Z-Factor:0.8646
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DBLink | Rows returned: 232 3 4 Next >> 
68930 (3R,5R,8S,9S,10S,13R,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetrad
ecahydrocyclopenta[a]phenanthren-11-one
101789 (3S,5S,8S,9S,10S,13R,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetrad
ecahydrocyclopenta[a]phenanthren-11-one
104845 (3R,5S,8S,9S,10S,13R,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetrad
ecahydrocyclopenta[a]phenanthren-11-one
114418 n/a
256278 17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthr
en-11-one
656746 (3R,5S,10S,13R)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclop
enta[a]phenanthren-11-one

internal high similarity DBLink | Rows returned: 72 Next >> 
JFD 01238 0.9048
SPE01500225 0.9048
LOPAC 00697 0.9474
LOPAC 01166 0.9474
NRB 03688 0.9474
SPE00100303 0.9474

nonactive | Cluster 7027 | Additional Members: 5 | Rows returned: 4
SPE01701048 0.4375
SPE01701047 0.428571428571429
Prest1189 0.291666666666667
Prest1190 0

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