(R)-2-((2S,3R,4S)-3,4-Dihydroxy-5-oxotetrahydrofuran-2-yl)-2-hydroxyacetaldehyde

Introduction

CAS No. :	32449-92-6	MDL No. :	MFCD00135622
Formula :	C6H8O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	176.12	Pubchem ID :	-
Synonyms :	D-Glucuronolactone;Dicurone;Glucuronic acid lactone;Glucurone;Glucurolactone;Glucoxy;D-Glucurono-γ-lactone;D-Glucuronic acid lactone	Chemical Name :	(R)-2-((2S,3R,4S)-3,4-Dihydroxy-5-oxotetrahydrofuran-2-yl)-2-hydroxyacetaldehyde

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	33.81
TPSA :	104.06 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.36
Log Po/w (XLOGP3) :	-1.85
Log Po/w (WLOGP) :	-2.81
Log Po/w (MLOGP) :	-2.6
Log Po/w (SILICOS-IT) :	-1.22
Consensus Log Po/w :	-1.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.37
Solubility :	409.0 mg/ml ; 2.32 mol/l
Class :	Highly soluble
Log S (Ali) :	0.18
Solubility :	269.0 mg/ml ; 1.53 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.8
Solubility :	11200.0 mg/ml ; 63.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.32

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

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