Magnesium(II) 2-Ethylbutyrate

Introduction

CAS No. :	79992-76-0	MDL No. :	MFCD00142910
Formula :	C12H22MgO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JOADGALWHMAAKM-UHFFFAOYSA-L
M.W :	254.61	Pubchem ID :	21910005
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.57
TPSA :	80.26 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-50.39
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	-8.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.223 mg/ml ; 0.000876 mol/l
Class :	Soluble
Log S (Ali) :	-4.59
Solubility :	0.00657 mg/ml ; 0.0000258 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	37.5 mg/ml ; 0.147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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