Magnesium 2-hydroxypropane-1,2,3-tricarboxylate

Introduction

CAS No. :	3344-18-1	MDL No. :	MFCD00036422
Formula :	C12H10Mg3O14	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PLSARIKBYIPYPF-UHFFFAOYSA-H
M.W :	451.11	Pubchem ID :	6099959
Synonyms :	Trimagnesium dicitrate	Chemical Name :	Magnesium 2-hydroxypropane-1,2,3-tricarboxylate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	10
Num. H-bond acceptors :	14.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.29
TPSA :	281.24 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) :	-11.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-92.57
Log Po/w (XLOGP3) :	-3.73
Log Po/w (WLOGP) :	-10.51
Log Po/w (MLOGP) :	-2.77
Log Po/w (SILICOS-IT) :	-1.6
Consensus Log Po/w :	-22.23

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.37
Solubility :	1060.0 mg/ml ; 2.36 mol/l
Class :	Highly soluble
Log S (Ali) :	-1.59
Solubility :	11.7 mg/ml ; 0.0259 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.71
Solubility :	23200.0 mg/ml ; 51.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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