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Compound InformationSONAR Target prediction
Name:

Methylergometrine maleate

Unique Identifier:Prest727
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C24H29N3O6
Molecular Weight:427.281 g/mol
X log p:9.483  (online calculus)
Lipinksi Failures1
TPSA20.31
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:5
Canonical Smiles:CCC(CO)NC(=O)C1CN(C)C2Cc3cnc4cccc(C2=C1)c34.OC(=O)C=CC(O)=O

Found: 3 nonactive as graph: single | with analogs << Back 1 2 3
Species: 9606
Condition: TMPPre003
Replicates: 2
Raw OD Value: r im 16348.0000±0
Normalized OD Score: sc h 0.8906±0
Z-Score: -3.0439±0
p-Value: 0.00233538
Z-Factor: -0.577486
Fitness Defect: 6.0596
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:5|F5
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.80 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):18290±2002.70234
Plate DMSO Control (-):18264.5±1013.26960
Plate Z-Factor:-63.2184
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DBLink | Rows returned: 0

internal high similarity DBLink | Rows returned: 0

nonactive | Cluster 4543 | Additional Members: 12 | Rows returned: 91 2 Next >> 
LOPAC 00550 0.38961038961039
LOPAC 00289 0.368421052631579
Prest525 0.368421052631579
LOPAC 01021 0.368421052631579
LAT004G02 0.368421052631579
Prest308 0.343283582089552

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