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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 1 2 3 Next >> 
Species: 9606
Condition: TMPPre001
Replicates: 2
Raw OD Value: r im 1967.0000±0
Normalized OD Score: sc h 0.9675±0
Z-Score: -0.7323±0
p-Value: 0.463994
Z-Factor: -10.5832
Fitness Defect: 0.7679
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 (+):967.5±954.39230
Plate DMSO Control (-):2031±542.13094
Plate Z-Factor:-4.5046
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DBLink | Rows returned: 0

internal high similarity DBLink | Rows returned: 0

active | Cluster 4543 | Additional Members: 12 | Rows returned: 1
Prest308 0.343283582089552

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