Potassium sodium (2R,3R)-2,3-dihydroxysuccinate tetrahydrate

Introduction

CAS No. :	6381-59-5	MDL No. :	MFCD00150989
Formula :	C4H12KNaO10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	282.22	Pubchem ID :	-
Synonyms :	L-Tartaric acid potassium sodium salt tetrahydrate;Potassium sodium tartrate tetrahydrate;Sodium potassium tartrate tetrahydrate	Chemical Name :	Potassium sodium (2R,3R)-2,3-dihydroxysuccinate tetrahydrate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	10.0
Num. H-bond donors :	6.0
Molar Refractivity :	35.52
TPSA :	157.64 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) :	-10.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-23.85
Log Po/w (XLOGP3) :	-3.78
Log Po/w (WLOGP) :	-5.05
Log Po/w (MLOGP) :	-5.32
Log Po/w (SILICOS-IT) :	-1.88
Consensus Log Po/w :	-7.98

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.99
Solubility :	2760.0 mg/ml ; 9.76 mol/l
Class :	Highly soluble
Log S (Ali) :	1.06
Solubility :	3250.0 mg/ml ; 11.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.44
Solubility :	78400.0 mg/ml ; 278.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.22

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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