((2R,3R,5R)-3-(Benzoyloxy)-4,4-difluoro-5-((methylsulfonyl)oxy)tetrahydrofuran-2-yl)methyl benzoate

Introduction

CAS No. :	134877-42-2	MDL No. :	MFCD22422479
Formula :	C20H18F2O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIAQHZDWFACWFK-GPMSIDNRSA-N
M.W :	456.41	Pubchem ID :	9804080
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	9
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.72
TPSA :	113.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.63
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	4.33
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.0156 mg/ml ; 0.0000342 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.4
Solubility :	0.00181 mg/ml ; 0.00000396 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.00216 mg/ml ; 0.00000474 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.6

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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