Ethyl 2-hydroxyacetate

Introduction

CAS No. :	623-50-7	MDL No. :	MFCD00021970
Formula :	C4H8O3	Boiling Point :	-
Linear Structure Formula :	HOCH2COOCH2CH3	InChI Key :	ZANNOFHADGWOLI-UHFFFAOYSA-N
M.W :	104.10	Pubchem ID :	12184
Synonyms :		Chemical Name :	Ethyl 2-hydroxyacetate

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.79
TPSA :	46.53 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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	-0.46
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.17
Consensus Log Po/w :	0.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.18
Solubility :	68.7 mg/ml ; 0.66 mol/l
Class :	Very soluble
Log S (Ali) :	-0.35
Solubility :	46.3 mg/ml ; 0.445 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.12
Solubility :	79.2 mg/ml ; 0.76 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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