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Compound InformationSONAR Target prediction
Name:

Hydrocortisone 21-hemisuccinate sodium

Unique Identifier:LOPAC 00944
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C25H33NaO8
Molecular Weight:454.276 g/mol
X log p:-1.279  (online calculus)
Lipinksi Failures0
TPSA100.57
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:8
Rotatable Bond Count:7
Canonical Smiles:[Na+].[O-]C(=O)CCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
Class:Hormone
Selectivity:Cortisol

Found: 24 nonactive as graph: single | with analogs [1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [24]
Species: 4932
Condition: SMI1
Replicates: 2
Raw OD Value: r im 0.6733±0.0189505
Normalized OD Score: sc h 0.9837±0.0236947
Z-Score: -0.4199±0.613734
p-Value: 0.690978
Z-Factor: -6.45406
Fitness Defect: 0.3696
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:8|G4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:27.10 Celcius
Date:2005-11-15 YYYY-MM-DD
Plate CH Control (+):0.038575±0.00138
Plate DMSO Control (-):0.7424750000000001±0.01378
Plate Z-Factor:0.9244
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DBLink | Rows returned: 241 2 3 4 Next >> 
3643 4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthre
n-17-yl)-2-oxo-ethoxy]-4-oxo-butanoic acid
16623 4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydr
o-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid
31314 sodium
4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthre
n-17-yl)-2-oxo-ethoxy]-4-oxo-butanoate
219121 4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydr
o-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid hydrate
246168 4-[2-[(8R,10S,11R,13R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclop
enta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid
441408 sodium
4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydr
o-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoate

internal high similarity DBLink | Rows returned: 5
SPE01503723 0.9121
SPE01500338 0.9167
NRB 03740 0.9186
SPE01503273 0.9524
SPE01500339 1.0000

active | Cluster 10196 | Additional Members: 12 | Rows returned: 0
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