4-Ethoxy-1,1,1-trifluorobut-3-en-2-one

4-Ethoxy-1,1,1-trifluorobut-3-en-2-one

Cat. No.: PI17129065

Product Details Other Identifiers Computed Properties
CAS 17129-06-5
Purity 96%
Molecular Formula C6H7F3O2
Molecular Weight 168.11
Molar Refractivity 31.96
MDL Number MFCD00192131
Hydrogen Bond Donor Count 0.0
Hydrogen Bond Acceptor Count 5.0
Rotatable Bond Count 4
Topological Polar Surface Area 26.3 Ų
Heavy Atom Count 11
Aromatic Heavy Atoms Number 0
Fraction Csp3 0.5
Log Po/w (iLOGP) 1.82
Log Po/w (XLOGP3) 1.64
Log Po/w (WLOGP) 2.93
Log Po/w (MLOGP) 0.88
Log Po/w (SILICOS-IT) 1.77
Consensus Log Po/w 1.81
GI Absorption High
BBB Permeant Yes
P-gp Substrate No
CYP1A2Inhibitor No
CYP2C19Inhibitor No
CYP2C9Inhibitor No
CYP2D6Inhibitor No
CYP3A4Inhibitor No
Log Kp (Skin Permeation) -6.16 cm/s
Lipinski 0.0
Ghose None
Veber 0.0
Egan 0.0
Muegge 1.0
Bioavailability Score 0.56
PAINS 0.0 alert
Brenk 2.0 alert
Leadlikeness 1.0
Synthetic Accessibility 2.48

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