4-(2-Hydroxyethyl)thiomorpholine 1,1-Dioxide

Introduction

CAS No. :	26475-62-7	MDL No. :	MFCD00106415
Formula :	C6H13NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GILLKIJFJOBJCD-UHFFFAOYSA-N
M.W :	179.24	Pubchem ID :	21874811
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.78
TPSA :	65.99 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) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	-1.27
Log Po/w (WLOGP) :	-0.59
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-0.18
Consensus Log Po/w :	-0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.02
Solubility :	171.0 mg/ml ; 0.957 mol/l
Class :	Very soluble
Log S (Ali) :	0.38
Solubility :	431.0 mg/ml ; 2.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.48
Solubility :	58.8 mg/ml ; 0.328 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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