Sodium 2-morpholinoethane-1-sulfonate

Introduction

CAS No. :	71119-23-8	MDL No. :	MFCD00065473
Formula :	C6H12NNaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRHWMYKYLWNHTL-UHFFFAOYSA-M
M.W :	217.22	Pubchem ID :	23673676
Synonyms :	MES sodium salt;2-Morpholinoethanesulphonic acid sodium salt	Chemical Name :	Sodium 2-morpholinoethane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.42
TPSA :	78.05 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) :	-10.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.61
Log Po/w (XLOGP3) :	-3.5
Log Po/w (WLOGP) :	-0.44
Log Po/w (MLOGP) :	-0.98
Log Po/w (SILICOS-IT) :	-0.62
Consensus Log Po/w :	-3.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.22
Solubility :	3570.0 mg/ml ; 16.5 mol/l
Class :	Highly soluble
Log S (Ali) :	2.44
Solubility :	60100.0 mg/ml ; 277.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.23
Solubility :	128.0 mg/ml ; 0.589 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

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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