113170-55-1 Trimagnesium bis((R)-5-((S)-2-hydroxy-1-oxidoethyl)-4-oxido-2-oxo-2,5-dihydrofuran-3-yl

Introduction

CAS No. :	113170-55-1	MDL No. :	MFCD11045932
Formula :	C12H18Mg3O18P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	585.12	Pubchem ID :	-
Synonyms :	L-Ascorbic acid 2-phosphate magnesium;2-Phospho-L-ascorbic acid magnesium;L-Ascorbic acid 2-phosphate sesquimagnesium salt	Chemical Name :	Trimagnesium bis((R)-5-((S)-2-hydroxy-1-oxidoethyl)-4-oxido-2-oxo-2,5-dihydrofuran-3-yl phosphate)

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	18.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.16
TPSA :	349.76 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) :	-13.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-146.95
Log Po/w (XLOGP3) :	-5.17
Log Po/w (WLOGP) :	-1.34
Log Po/w (MLOGP) :	-6.08
Log Po/w (SILICOS-IT) :	-2.12
Consensus Log Po/w :	-32.33

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.37
Solubility :	1340.0 mg/ml ; 2.33 mol/l
Class :	Highly soluble
Log S (Ali) :	-1.53
Solubility :	17.0 mg/ml ; 0.0294 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	2.3
Solubility :	115000.0 mg/ml ; 200.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.22

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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