(3S,11AR)-6-methoxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydrooxazolo[3,2-a]pyrido[1,2-d]pyrazine-8

Introduction

CAS No. :	1335210-24-6	MDL No. :	MFCD29059071
Formula :	C13H14N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOMFUTHISIHOLS-POYBYMJQSA-N
M.W :	294.26	Pubchem ID :	56926026
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.7
TPSA :	98.07 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) :	-7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	-0.63
Log Po/w (MLOGP) :	-1.18
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	-0.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.93 mg/ml ; 0.00995 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	2.71 mg/ml ; 0.0092 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	39.4 mg/ml ; 0.134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.67

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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