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

Introduction

CAS No. :	95-96-5	MDL No. :	MFCD00011685
Formula :	C6H8O4	Boiling Point :	-
Linear Structure Formula :	(CH(CH3)COO)2	InChI Key :	JJTUDXZGHPGLLC-UHFFFAOYSA-N
M.W :	144.13	Pubchem ID :	7272
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 :	31.41
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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	10.5 mg/ml ; 0.073 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	6.9 mg/ml ; 0.0479 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	41.8 mg/ml ; 0.29 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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