2-Hydroxy-3-morpholinopropane-1-sulfonic acid

Introduction

CAS No. :	68399-77-9	MDL No. :	MFCD00009629
Formula :	C7H15NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NUFBIAUZAMHTSP-UHFFFAOYSA-N
M.W :	225.26	Pubchem ID :	109333
Synonyms :		Chemical Name :	2-Hydroxy-3-morpholinopropane-1-sulfonic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.24
TPSA :	95.45 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) :	-10.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.04
Log Po/w (XLOGP3) :	-4.12
Log Po/w (WLOGP) :	-0.73
Log Po/w (MLOGP) :	-1.43
Log Po/w (SILICOS-IT) :	-1.06
Consensus Log Po/w :	-1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.62
Solubility :	9450.0 mg/ml ; 42.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.72
Solubility :	118000.0 mg/ml ; 524.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.29
Solubility :	442.0 mg/ml ; 1.96 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

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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