(3S,11aR)-N-(2,4-Difluorobenzyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]

Introduction

CAS No. :	1051375-10-0	MDL No. :	MFCD25976748
Formula :	C19H17F2N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	405.35	Pubchem ID :	-
Synonyms :	GSK-1265744;S/GSK1265744;GSK1265744A;GSK744	Chemical Name :	(3S,11aR)-N-(2,4-Difluorobenzyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.67
TPSA :	100.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0798 mg/ml ; 0.000197 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0602 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0254 mg/ml ; 0.0000627 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.05

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

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