90-80-2 (3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one

Introduction

CAS No. :	90-80-2	MDL No. :	MFCD00006647
Formula :	C6H10O6	Boiling Point :	-
Linear Structure Formula :	C5H4O(O)(OH)3(CH2OH)	InChI Key :	PHOQVHQSTUBQQK-SQOUGZDYSA-N
M.W :	178.14	Pubchem ID :	7027
Synonyms :	Gluconic acid lactone;Gluconolactone	Chemical Name :	(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	34.77
TPSA :	107.22 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) :	-8.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.13
Log Po/w (XLOGP3) :	-2.03
Log Po/w (WLOGP) :	-3.01
Log Po/w (MLOGP) :	-2.49
Log Po/w (SILICOS-IT) :	-1.71
Consensus Log Po/w :	-1.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.4
Solubility :	448.0 mg/ml ; 2.51 mol/l
Class :	Highly soluble
Log S (Ali) :	0.3
Solubility :	358.0 mg/ml ; 2.01 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.92
Solubility :	14900.0 mg/ml ; 83.4 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

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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