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Compound InformationSONAR Target prediction
Name:

Carbenoxolone disodium salt

Unique Identifier:Prest19
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C34H48Na2O7
Molecular Weight:569.363 g/mol
X log p:-0.796  (online calculus)
Lipinksi Failures0
TPSA123.63
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:7
Rotatable Bond Count:6
Canonical Smiles:[Na+].[Na+].[O-]C(=O)CCC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(CCC4
(C)CCC23C)C([O-])=O)C1(C)C
Generic_name:CARBENOXOLONE
Chemical_iupac_name:CARBENOXOLONE
Drug_type:Experimental
Drugbank_id:EXPT00848
Logp:6.96
Drug_category:Corticosteroid 11-Beta-Dehydrogenase Isozyme inhibitor
Organisms_affected:-1

Found: 3 nonactive as graph: single | with analogs 1 2 3 Next >> 
Species: 9606
Condition: TMPPre001
Replicates: 2
Raw OD Value: r im 1012.0000±0
Normalized OD Score: sc h 1.0020±0
Z-Score: 0.0445±0
p-Value: 0.964478
Z-Factor: -17.4859
Fitness Defect: 0.0362
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:11|D8
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: 201 2 3 4 Next >> 
2561 10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahy
dro-1H-picene-2-carboxylic acid
21913 (2S,6aS,6aS,8aS)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,1
1,12,14b-dodecahydro-1H-picene-2-carboxylic acid
23899 disodium
(2S,6aS,6aS,8aS,10S)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8
,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
23900 (2S,6aS,6aS,8aS,10S)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,
10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
60912 disodium
(2S,6aS,6aS,10S)-10-[(1R,2S)-2-carboxylatocyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-
3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
131730 4-[2-[(2S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14
,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]ethoxy]-4-oxo-butanoic acid

internal high similarity DBLink | Rows returned: 0

nonactive | Cluster 6100 | Additional Members: 5 | Rows returned: 3
SPE01502005 0.390243902439024
SPE01500990 0
SPE01500989 0

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