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Compound InformationSONAR Target prediction
Name:

Dihydroergotamine tartrate

Unique Identifier:Prest172
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C70H80N10O16
Molecular Weight:1240.84 g/mol
X log p:16.14  (online calculus)
Lipinksi Failures1
TPSA70.16
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:10
Rotatable Bond Count:5
Canonical Smiles:CN1CC(CC2C1Cc1cnc3cccc2c13)C(=O)NC1(C)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2
C1=O.CN1CC(CC2C1Cc1cnc3cccc2c13)C(=O)NC1(C)OC2(O)C3CCCN3C(=O)C(Cc3cccc
c3)N2C1=O.OC(C(O)C(O)=O)C(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 17973.0000±0
Normalized OD Score: sc h 0.9829±0
Z-Score: -0.4747±0
p-Value: 0.634974
Z-Factor: -318.005
Fitness Defect: 0.4542
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:2|G11
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.40 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):18614.5±2372.77494
Plate DMSO Control (-):18453±1651.99066
Plate Z-Factor:-21.7740
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DBLink | Rows returned: 0

internal high similarity DBLink | Rows returned: 0

active | Cluster 1 | Additional Members: 50 | Rows returned: 141 2 3 Next >> 
LOPAC 00756 0
SPE01503428 0
SPE01503692 0
LAT007G07 0
Prest1291 0
LAT007H07 0

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