2,2-Dimethyl-1,3-dioxane-4,6-dione

Introduction

CAS No. :	2033-24-1	MDL No. :	MFCD00006638
Formula :	C6H8O4	Boiling Point :	-
Linear Structure Formula :	H2C(C(O)O)2C(CH3)2	InChI Key :	GXHFUVWIGNLZSC-UHFFFAOYSA-N
M.W :	144.13	Pubchem ID :	16249
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.45
TPSA :	52.6 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	0.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	10.7 mg/ml ; 0.074 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	7.07 mg/ml ; 0.049 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	14.9 mg/ml ; 0.103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P301+P312+P330-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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