Sodium (R)-2-((S)-1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate

Introduction

CAS No. :	134-03-2	MDL No. :	MFCD00082340
Formula :	C6H7NaO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPASLZSBLFJQEF-RXSVEWSESA-M
M.W :	198.11	Pubchem ID :	23667548
Synonyms :	Sodium ascorbate;Sodium L-ascorbate;Sodium Vitamin C;Vitamin C sodium salt	Chemical Name :	Sodium (R)-2-((S)-1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	33.18
TPSA :	110.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.01
Log Po/w (XLOGP3) :	-1.64
Log Po/w (WLOGP) :	-1.53
Log Po/w (MLOGP) :	-2.6
Log Po/w (SILICOS-IT) :	-1.15
Consensus Log Po/w :	-3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.1
Solubility :	248.0 mg/ml ; 1.25 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.16
Solubility :	137.0 mg/ml ; 0.691 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.49
Solubility :	6140.0 mg/ml ; 31.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.48

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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