2-Deoxy-2,2-difluoro-D-erythro-pentonic Acid γ-Lactone 3,5-Dibenzoate

Cat. No.: PI122111017

Product Details Other Identifiers Computed Properties

CAS	122111-01-7
Synonyms	((2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl)methyl benzoate
Purity	95%
Molecular Formula	C19H14F2O6
Molecular Weight	376.31
Molar Refractivity	87.06

Pubchem ID	9821015
InChI Key	SHHNEUNVMZNOID-HUUCEWRRSA-N
MDL Number	MFCD08458308

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	8.0
Rotatable Bond Count	7
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	27
Aromatic Heavy Atoms Number	12
Fraction Csp3	0.21
Log Po/w (iLOGP)	2.81
Log Po/w (XLOGP3)	3.79
Log Po/w (WLOGP)	3.47
Log Po/w (MLOGP)	2.83
Log Po/w (SILICOS-IT)	3.26
Consensus Log Po/w	3.23
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.9 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	1.0 alert
Leadlikeness	2.0
Synthetic Accessibility	3.65

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