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Compound InformationSONAR Target prediction
Name:

BETAMETHASONE VALERATE

Unique Identifier:SPE01500145
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:439.284 g/mol
X log p:4.049  (online calculus)
Lipinksi Failures0
TPSA60.44
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:6
Rotatable Bond Count:7
Canonical Smiles:CCCCC(=O)OC1(C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C)C(=O)CO
Source:semisynthetic
Therapeutics:glucocorticoid

Found: 205 nonactive as graph: single | with analogs [1] << Back 81 82 83 84 85 86 87 88 89 90  Next >> [205]
Species: 4932
Condition: TPK1
Replicates: 2
Raw OD Value: r im 0.6523±0.00190919
Normalized OD Score: sc h 0.9884±0.00722561
Z-Score: -0.5614±0.367771
p-Value: 0.587252
Z-Factor: -10.4025
Fitness Defect: 0.5323
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:3|G3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.80 Celcius
Date:2008-04-25 YYYY-MM-DD
Plate CH Control (+):0.039724999999999996±0.00062
Plate DMSO Control (-):0.640575±0.01902
Plate Z-Factor:0.8903
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DBLink | Rows returned: 132 3 Next >> 
16533 [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8
,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
63045 [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8
,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
63047 [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8
,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
93007 [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8
,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
171259 [(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11
,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
578771 [9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclope
nta[a]phenanthren-17-yl] pentanoate

internal high similarity DBLink | Rows returned: 3
SPE01500300 0.9238
SPE01500231 0.9694
SPE01503210 0.9899

nonactive | Cluster 9739 | Additional Members: 15 | Rows returned: 142 3 Next >> 
SPE01505722 0.382716049382716
SPE01503918 0.376470588235294
Prest25 0.376470588235294
Prest229 0.329113924050633
SPE01501196 0.329113924050633
LOPAC 00703 0.311688311688312

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