5743-28-2 Calcium (R)-5-((S)-1,2-dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one salt dihydrate

Introduction

CAS No. :	5743-28-2	MDL No. :	MFCD00149216
Formula :	C12H18CaO14	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	426.34	Pubchem ID :	-
Synonyms :	L-Ascorbate calcium dihydrate;Vitamin C calcium dihydrate	Chemical Name :	Calcium (R)-5-((S)-1,2-dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one salt dihydrate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	37.74
TPSA :	131.34 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) :	-9.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-22.02
Log Po/w (XLOGP3) :	-2.59
Log Po/w (WLOGP) :	-1.23
Log Po/w (MLOGP) :	-4.19
Log Po/w (SILICOS-IT) :	-1.15
Consensus Log Po/w :	-6.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.37
Solubility :	590.0 mg/ml ; 2.36 mol/l
Class :	Highly soluble
Log S (Ali) :	0.38
Solubility :	598.0 mg/ml ; 2.39 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.49
Solubility :	7750.0 mg/ml ; 31.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.67

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

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