(R)-5-((S)-2,2-Dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyfuran-2(5H)-one

Introduction

CAS No. :	15042-01-0	MDL No. :	MFCD00010552
Formula :	C9H12O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	POXUQBFHDHCZAD-MHTLYPKNSA-N
M.W :	216.19	Pubchem ID :	54691418
Synonyms :		Chemical Name :	(R)-5-((S)-2,2-Dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyfuran-2(5H)-one

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.31
TPSA :	85.22 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) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	-1.19
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	24.6 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	18.8 mg/ml ; 0.087 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.06
Solubility :	189.0 mg/ml ; 0.873 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.98

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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