3632-91-5 Magnesium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

Introduction

CAS No. :	3632-91-5	MDL No. :	MFCD00065924
Formula :	C12H22MgO14	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	414.60	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	10
Num. H-bond acceptors :	14.0
Num. H-bond donors :	10.0
Molar Refractivity :	73.19
TPSA :	282.56 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 :	No
Log Kp (skin permeation) :	-13.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-43.72
Log Po/w (XLOGP3) :	-6.73
Log Po/w (WLOGP) :	-9.66
Log Po/w (MLOGP) :	-5.66
Log Po/w (SILICOS-IT) :	-2.26
Consensus Log Po/w :	-13.61

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	2.49
Solubility :	128000.0 mg/ml ; 309.0 mol/l
Class :	Highly soluble
Log S (Ali) :	1.5
Solubility :	13100.0 mg/ml ; 31.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	3.02
Solubility :	431000.0 mg/ml ; 1040.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.68

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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