Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

Ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

Cat. No.: PI101987864

Product Details Other Identifiers Computed Properties
CAS 101987-86-4
Purity 97%
Molecular Formula C11H8ClF3O3
Molecular Weight 280.63
Molar Refractivity 57.23
Pubchem ID 10934859
InChI Key LZMXLCPYJNRWNQ-UHFFFAOYSA-N
MDL Number MFCD09037898
Hydrogen Bond Donor Count 0.0
Hydrogen Bond Acceptor Count 6.0
Rotatable Bond Count 5
Topological Polar Surface Area 43.37 Ų
Heavy Atom Count 18
Aromatic Heavy Atoms Number 6
Fraction Csp3 0.27
Log Po/w (iLOGP) 2.12
Log Po/w (XLOGP3) 2.92
Log Po/w (WLOGP) 4.15
Log Po/w (MLOGP) 3.37
Log Po/w (SILICOS-IT) 4.31
Consensus Log Po/w 3.37
GI Absorption High
BBB Permeant Yes
P-gp Substrate No
CYP1A2Inhibitor Yes
CYP2C19Inhibitor No
CYP2C9Inhibitor No
CYP2D6Inhibitor No
CYP3A4Inhibitor No
Log Kp (Skin Permeation) -5.94 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 3.0 alert
Leadlikeness 0.0
Synthetic Accessibility 2.28

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