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Compound InformationSONAR Target prediction
Name:

Methyldopate hydrochloride

Unique Identifier:Prest1254
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C12ClH18NO4
Molecular Weight:257.585 g/mol
X log p:4.968  (online calculus)
Lipinksi Failures0
TPSA35.53
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:5
Canonical Smiles:Cl.COc1ccc(CC(C)(N)C(O)=O)cc1OC

Found: 3 nonactive as graph: single | with analogs 1 2 3 Next >> 
Species: 9606
Condition: TMPPre001
Replicates: 2
Raw OD Value: r im 898.0000±0
Normalized OD Score: sc h 1.0507±0
Z-Score: 1.1428±0
p-Value: 0.25312
Z-Factor: -48.2797
Fitness Defect: 1.3739
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:13|H9
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.50 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):727.5±605.08760
Plate DMSO Control (-):773±261.27974
Plate Z-Factor:-83.4256
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DBLink | Rows returned: 71 2 Next >> 
195138 (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methyl-propanoic acid trihydrate
195139 (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methyl-propanoic acid
275285 2-amino-3-(3,4-dimethoxyphenyl)propanoic acid
716488 (2R)-2-amino-3-(3,4-dimethoxyphenyl)-2-methyl-propanoic acid
3831656 2-amino-3-(3,4-dimethoxyphenyl)-2-methyl-propanoic acid
6926457 (2R)-2-azaniumyl-3-(3,4-dimethoxyphenyl)-2-methyl-propanoate

internal high similarity DBLink | Rows returned: 0

active | Cluster 10977 | Additional Members: 9 | Rows returned: 4
SPE01505384 0.307692307692308
LOPAC 00613 0
LOPAC 01063 0
SPE01500403 0

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