Potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

Introduction

CAS No. :	299-27-4	MDL No. :	MFCD00064211
Formula :	C6H11KO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLCFGWHYROZGBI-JJKGCWMISA-M
M.W :	234.25	Pubchem ID :	16760467
Synonyms :	Potassium D-gluconate;Potassium Gluconate;Kaon elixir;Kaon;Kalium-beta;Kalium Gluconate;K-Iao;HSDB 3165	Chemical Name :	Potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	36.59
TPSA :	141.28 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-10.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.65
Log Po/w (XLOGP3) :	-3.37
Log Po/w (WLOGP) :	-4.83
Log Po/w (MLOGP) :	-2.9
Log Po/w (SILICOS-IT) :	-2.26
Consensus Log Po/w :	-4.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.16
Solubility :	3390.0 mg/ml ; 14.5 mol/l
Class :	Highly soluble
Log S (Ali) :	0.98
Solubility :	2230.0 mg/ml ; 9.53 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	3.02
Solubility :	244000.0 mg/ml ; 1040.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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