((2R,3R,4R)-3-((4-Chlorobenzoyl)oxy)-4-fluoro-4-methyl-5-oxotetrahydrofuran-2-yl)methyl 4-chlorobenz

Introduction

CAS No. :	1294481-79-0	MDL No. :	MFCD21608624
Formula :	C20H15Cl2FO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTNZBYHJBWVNHD-JXXFODFXSA-N
M.W :	441.23	Pubchem ID :	53304767
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.84
TPSA :	78.9 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) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	4.97
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	3.92
Log Po/w (SILICOS-IT) :	4.65
Consensus Log Po/w :	4.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.55
Solubility :	0.00124 mg/ml ; 0.00000281 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.37
Solubility :	0.00019 mg/ml ; 0.000000431 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.75
Solubility :	0.0000792 mg/ml ; 0.000000179 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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