5-(1-Hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Introduction

CAS No. :	85920-63-4	MDL No. :	MFCD18072503
Formula :	C8H10O5	Boiling Point :	-
Linear Structure Formula :	C(CH3)2O2COCOC2OHCH3	InChI Key :	WIIDJHLROTYVRD-UHFFFAOYSA-N
M.W :	186.16	Pubchem ID :	54693142
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.16
TPSA :	72.83 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	0.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.2 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-2.62
Solubility :	0.45 mg/ml ; 0.00242 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.85
Solubility :	26.0 mg/ml ; 0.14 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

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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