145224-94-8 2-Morpholinoethanesulfonic acid hydrate

Introduction

CAS No. :	145224-94-8	MDL No. :	MFCD00149409
Formula :	C6H15NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIIIXQJBDGSIKL-UHFFFAOYSA-N
M.W :	213.25	Pubchem ID :	16218417
Synonyms :	2-Morpholinoethanesulphonic acid monohydrate	Chemical Name :	2-Morpholinoethanesulfonic acid hydrate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.32
TPSA :	84.45 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) :	-10.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	-3.98
Log Po/w (WLOGP) :	-0.16
Log Po/w (MLOGP) :	-1.79
Log Po/w (SILICOS-IT) :	-0.62
Consensus Log Po/w :	-1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.54
Solubility :	7450.0 mg/ml ; 34.9 mol/l
Class :	Highly soluble
Log S (Ali) :	2.81
Solubility :	136000.0 mg/ml ; 639.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.23
Solubility :	126.0 mg/ml ; 0.589 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

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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