Ethyl 2-oxopropanoate

Introduction

CAS No. :	617-35-6	MDL No. :	MFCD00009123
Formula :	C5H8O3	Boiling Point :	-
Linear Structure Formula :	CH3COCOOC2H5	InChI Key :	XXRCUYVCPSWGCC-UHFFFAOYSA-N
M.W :	116.12	Pubchem ID :	12041
Synonyms :	CTI-01	Chemical Name :	Ethyl 2-oxopropanoate

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.63
TPSA :	43.37 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	0.14
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.59
Solubility :	29.9 mg/ml ; 0.258 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	17.0 mg/ml ; 0.146 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	26.4 mg/ml ; 0.228 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P210-P233-P370+P378-P303+P361+P353-P403+P235	UN#:	3272
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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