1,5,2,4-Dioxadithiane 2,2,4,4-tetraoxide

Introduction

CAS No. :	99591-74-9	MDL No. :	MFCD19440777
Formula :	C2H4O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GWAOOGWHPITOEY-UHFFFAOYSA-N
M.W :	188.18	Pubchem ID :	11600810
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.71
TPSA :	103.5 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) :	-8.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.03
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	-2.11
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	-0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	74.6 mg/ml ; 0.396 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	35.2 mg/ml ; 0.187 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.23
Solubility :	323.0 mg/ml ; 1.72 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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