Sodium 2-hydroxy-3-morpholinopropane-1-sulfonate

Introduction

CAS No. :	79803-73-9	MDL No. :	MFCD00070007
Formula :	C7H14NNaO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WSFQLUVWDKCYSW-UHFFFAOYSA-M
M.W :	247.24	Pubchem ID :	23675131
Synonyms :	MOPSO sodium salt	Chemical Name :	Sodium 2-hydroxy-3-morpholinopropane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.39
TPSA :	98.28 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) :	-10.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.95
Log Po/w (XLOGP3) :	-4.12
Log Po/w (WLOGP) :	-1.08
Log Po/w (MLOGP) :	-1.43
Log Po/w (SILICOS-IT) :	-1.06
Consensus Log Po/w :	-3.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.49
Solubility :	7580.0 mg/ml ; 30.7 mol/l
Class :	Highly soluble
Log S (Ali) :	2.66
Solubility :	113000.0 mg/ml ; 457.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.29
Solubility :	485.0 mg/ml ; 1.96 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

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

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