Methyl 2-oxopropanoate

Introduction

CAS No. :	600-22-6	MDL No. :	MFCD00008754
Formula :	C4H6O3	Boiling Point :	-
Linear Structure Formula :	CH3C(O)C(O)OCH3	InChI Key :	CWKLZLBVOJRSOM-UHFFFAOYSA-N
M.W :	102.09	Pubchem ID :	11748
Synonyms :		Chemical Name :	Methyl 2-oxopropanoate

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	22.83
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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	-0.25
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	46.6 mg/ml ; 0.456 mol/l
Class :	Very soluble
Log S (Ali) :	-0.46
Solubility :	35.2 mg/ml ; 0.345 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.22
Solubility :	61.9 mg/ml ; 0.607 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	3272
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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