((2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl)methyl benzoate

Introduction

CAS No. :	122111-01-7	MDL No. :	MFCD08458308
Formula :	C19H14F2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SHHNEUNVMZNOID-HUUCEWRRSA-N
M.W :	376.31	Pubchem ID :	9821015
Synonyms :		Chemical Name :	((2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl)methyl benzoate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.21
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.06
TPSA :	78.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

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

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.43
Solubility :	0.0141 mg/ml ; 0.0000374 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.14
Solubility :	0.00272 mg/ml ; 0.00000723 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.0013 mg/ml ; 0.00000344 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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