Methyl 2,2-dimethoxyacetate

Introduction

CAS No. :	89-91-8	MDL No. :	MFCD00008484
Formula :	C5H10O4	Boiling Point :	-
Linear Structure Formula :	CH3OCOCH(OCH3)2	InChI Key :	NZTCVGHPDWAALP-UHFFFAOYSA-N
M.W :	134.13	Pubchem ID :	66647
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.6
TPSA :	44.76 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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	-0.17
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	54.0 mg/ml ; 0.403 mol/l
Class :	Very soluble
Log S (Ali) :	-0.47
Solubility :	45.4 mg/ml ; 0.339 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.23
Solubility :	79.3 mg/ml ; 0.592 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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