527-07-1 Sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

Introduction

CAS No. :	527-07-1	MDL No. :	MFCD00064210
Formula :	C6H11NaO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPMFZISCCZSDND-JJKGCWMISA-M
M.W :	218.13	Pubchem ID :	23672301
Synonyms :	D-Gluconic acid sodium salt;Sodium D-gluconate;D-Gluconate sodium salt	Chemical Name :	Sodium (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) :	-10.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-18.67
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 :	-6.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.26
Solubility :	3980.0 mg/ml ; 18.2 mol/l
Class :	Highly soluble
Log S (Ali) :	0.98
Solubility :	2080.0 mg/ml ; 9.53 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	3.02
Solubility :	227000.0 mg/ml ; 1040.0 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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