1,4-Dioxane-2,5-diol

Introduction

CAS No. :	23147-58-2	MDL No. :	MFCD00012133
Formula :	C4H8O4	Boiling Point :	-
Linear Structure Formula :	C4H6O2(OH)2	InChI Key :	ATFVTAOSZBVGHC-UHFFFAOYSA-N
M.W :	120.10	Pubchem ID :	186078
Synonyms :	Glycolaldehyde dimer

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	23.72
TPSA :	58.92 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) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	-1.34
Log Po/w (WLOGP) :	-1.33
Log Po/w (MLOGP) :	-1.49
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	-0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.26
Solubility :	218.0 mg/ml ; 1.82 mol/l
Class :	Highly soluble
Log S (Ali) :	0.6
Solubility :	480.0 mg/ml ; 4.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.19
Solubility :	1860.0 mg/ml ; 15.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

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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