1,3,2-Dioxathiane 2-oxide

Introduction

CAS No. :	4176-55-0	MDL No. :	MFCD01682880
Formula :	C3H6O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LOURZMYQPMDBSR-UHFFFAOYSA-N
M.W :	122.14	Pubchem ID :	77839
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.87
TPSA :	54.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	0.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	19.1 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	11.1 mg/ml ; 0.0905 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.16
Solubility :	84.1 mg/ml ; 0.689 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P261-P272-P210-P264-P280-P302+P352-P370+P378-P362+P364-P333+P313-P305+P351+P338+P310-P403+P235	UN#:	1760
Hazard Statements:	H315-H318-H317-H227	Packing Group:	Ⅲ
GHS Pictogram:

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