2-Ethoxy-2-oxoacetic acid

Introduction

CAS No. :	617-37-8	MDL No. :	MFCD00785870
Formula :	C4H6O4	Boiling Point :	-
Linear Structure Formula :	C2H5O2CCO2H	InChI Key :	JRMAQQQTXDJDNC-UHFFFAOYSA-N
M.W :	118.09	Pubchem ID :	74701
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	24.4
TPSA :	63.6 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	-0.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	26.4 mg/ml ; 0.223 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	5.36 mg/ml ; 0.0454 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.32
Solubility :	245.0 mg/ml ; 2.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P272-P280-P285-P302+P352-P304+P341-P305+P351+P338-P310-P321-P333+P313-P363-P501	UN#:	N/A
Hazard Statements:	H317-H318-H334	Packing Group:	N/A
GHS Pictogram:

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