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Compound InformationSONAR Target prediction
Name:

Pregnenolone sulfate sodium

Unique Identifier:LOPAC 00530
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C21H31NaO5S
Molecular Weight:387.277 g/mol
X log p:0.448  (online calculus)
Lipinksi Failures0
TPSA91.88
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:3
Canonical Smiles:[Na+].[O-]S(=O)(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C(C)=O)C3CC=C2C1
Class:GABA
Action:Antagonist
Selectivity:GABA-A

Found: 24 nonactive as graph: single | with analogs [1] << Back 21 22 23 24 Next >> [24]
Species: 4932
Condition: WHI3
Replicates: 2
Raw OD Value: r im 0.6933±0.0443356
Normalized OD Score: sc h 1.0043±0.0285047
Z-Score: 0.0201±1.06907
p-Value: 0.449772
Z-Factor: -12.7
Fitness Defect: 0.799
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:13|A9
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:0.00 Celcius
Date:2005-04-20 YYYY-MM-DD
Plate CH Control (+):0.044950000000000004±0.00139
Plate DMSO Control (-):0.652775±0.04125
Plate Z-Factor:0.8415
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DBLink | Rows returned: 19<< Back 1 2 3 4 Next >> 
5702255 sodium
(10R,13R)-17-acetyl-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopent
a[a]phenanthrene
6096328 sodium
10,13-dimethyl-17-oxo-3-sulfonatooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
6602452 (10R,13R)-17-acetyl-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]
phenanthrene
6604098 sodium
(3R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-oxo-3-sulfonatooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocycl
openta[a]phenanthrene
6604099 (3R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopen
ta[a]phenanthrene
6604146 sodium
(3R,8S,9S,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-sulfonatooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecah
ydro-1H-cyclopenta[a]phenanthrene

internal high similarity DBLink | Rows returned: 0

active | Cluster 7902 | Additional Members: 9 | Rows returned: 4
SPE01505123 0.435897435897436
SPE00270029 0.405797101449275
SPE01500645 0.276923076923077
SPE01505713 0.205882352941177

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