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Compound InformationSONAR Target prediction
Name:

3-alpha,21-Dihydroxy-5-alpha-pregnan-20-one

Unique Identifier:LOPAC 01126
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C21H34O3
Molecular Weight:301.231 g/mol
X log p:-0.154  (online calculus)
Lipinksi Failures0
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:3
Rotatable Bond Count:2
Canonical Smiles:CC12CCC(O)CC1CCC1C3CCC(C(=O)CO)C3(C)CCC12
Class:GABA
Action:Modulator
Selectivity:GABA-A

Found: 24 nonactive as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [24]
Species: 4932
Condition: CIN2
Replicates: 2
Raw OD Value: r im 0.8465±0.00721249
Normalized OD Score: sc h 1.0321±0.000403477
Z-Score: 2.4481±0.272031
p-Value: 0.0161815
Z-Factor: -0.657992
Fitness Defect: 4.1239
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:12|B8
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.90 Celcius
Date:2005-12-07 YYYY-MM-DD
Plate CH Control (+):0.03895±0.00095
Plate DMSO Control (-):0.803575±0.01339
Plate Z-Factor:0.9289
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DBLink | Rows returned: 145[1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [25]
2754122 1-[(3S,5S,10S,13S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyc
lopenta[a]phenanthren-3-yl]ethanone
2754147 (5S,10S,13S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]
phenanthren-17-one
3032331 1-[(3S,5S,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradec
ahydrocyclopenta[a]phenanthren-17-yl]ethanone
3252112 n/a
3363758 1-(3,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthre
n-3-yl)ethanone
3392029 1-(1-hydroxycyclohexyl)pentan-1-one

internal high similarity DBLink | Rows returned: 1
RJC 02364 1.0000

active | Cluster 17389 | Additional Members: 4 | Rows returned: 2
SPE00100652 0.4
SPE00100303 0

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