1072-53-3 1,3,2-Dioxathiolane 2,2-dioxide

Introduction

CAS No. :	1072-53-3	MDL No. :	MFCD00221769
Formula :	C2H4O4S	Boiling Point :	-
Linear Structure Formula :	(CH2O)2SO2	InChI Key :	ZPFAVCIQZKRBGF-UHFFFAOYSA-N
M.W :	124.12	Pubchem ID :	14075
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	20.75
TPSA :	60.98 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-1.5
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	-0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.28
Solubility :	65.8 mg/ml ; 0.53 mol/l
Class :	Very soluble
Log S (Ali) :	-0.28
Solubility :	64.9 mg/ml ; 0.523 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.21
Solubility :	200.0 mg/ml ; 1.61 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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