Sodium 3-morpholinopropane-1-sulfonate

Introduction

CAS No. :	71119-22-7	MDL No. :	MFCD00064350
Formula :	C7H14NNaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWEMXEWFLIDTSJ-UHFFFAOYSA-M
M.W :	231.25	Pubchem ID :	3859613
Synonyms :		Chemical Name :	Sodium 3-morpholinopropane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.23
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) :	-9.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.71
Log Po/w (XLOGP3) :	-3.15
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-0.62
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	-1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.97
Solubility :	2180.0 mg/ml ; 9.44 mol/l
Class :	Highly soluble
Log S (Ali) :	2.08
Solubility :	27700.0 mg/ml ; 120.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	53.3 mg/ml ; 0.231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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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