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

Introduction

CAS No. :	15568-85-1	MDL No. :	MFCD00599240
Formula :	C8H10O5	Boiling Point :	-
Linear Structure Formula :	CH3OCHCCOCOO2C(CH3)2	InChI Key :	DVLSQHLXPRYYRC-UHFFFAOYSA-N
M.W :	186.16	Pubchem ID :	152111
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.68
TPSA :	61.83 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	6.13 mg/ml ; 0.0329 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	3.21 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	12.6 mg/ml ; 0.0676 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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