1,4-Oxathiane-2,6-dione

Introduction

CAS No. :	3261-87-8	MDL No. :	MFCD00051689
Formula :	C4H4O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RIIUAPMWDSRBSH-UHFFFAOYSA-N
M.W :	132.14	Pubchem ID :	137871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.3
TPSA :	68.67 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	16.7 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	5.41 mg/ml ; 0.041 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	34.5 mg/ml ; 0.261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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