2,2,5-Trimethyl-1,3-dioxane-4,6-dione

Introduction

CAS No. :	3709-18-0	MDL No. :	MFCD00006637
Formula :	C7H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KJMCAXYHYPDRAV-UHFFFAOYSA-N
M.W :	158.15	Pubchem ID :	77299
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.26
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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	4.19 mg/ml ; 0.0265 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	1.99 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	11.1 mg/ml ; 0.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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

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