Diethyl acetamidomalonate

Diethyl acetamidomalonate

Cat. No.: PI1068902

Product Details Other Identifiers Computed Properties
CAS 1068-90-2
Synonyms Diethyl 2-acetamidomalonate
Purity 95%
Molecular Formula C9H15NO5
Molecular Weight 217.22
Molar Refractivity 50.95
Pubchem ID 14041
InChI Key ISOLMABRZPQKOV-UHFFFAOYSA-N
MDL Number MFCD00009146
Hydrogen Bond Donor Count 1.0
Hydrogen Bond Acceptor Count 5.0
Rotatable Bond Count 8
Topological Polar Surface Area 81.7 Ų
Heavy Atom Count 15
Aromatic Heavy Atoms Number 0
Fraction Csp3 0.67
Log Po/w (iLOGP) 2.37
Log Po/w (XLOGP3) 0.32
Log Po/w (WLOGP) -0.38
Log Po/w (MLOGP) -0.08
Log Po/w (SILICOS-IT) 0.34
Consensus Log Po/w 0.51
GI Absorption High
BBB Permeant No
P-gp Substrate No
CYP1A2Inhibitor No
CYP2C19Inhibitor No
CYP2C9Inhibitor No
CYP2D6Inhibitor No
CYP3A4Inhibitor No
Log Kp (Skin Permeation) -7.4 cm/s
Lipinski 0.0
Ghose None
Veber 0.0
Egan 0.0
Muegge 0.0
Bioavailability Score 0.55
PAINS 0.0 alert
Brenk 2.0 alert
Leadlikeness 2.0
Synthetic Accessibility 1.93

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