Methyl 2-methoxy-3-oxobutanoate

Introduction

CAS No. :	81114-96-7	MDL No. :	MFCD23135766
Formula :	C6H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIUDIMKYHJYCKY-UHFFFAOYSA-N
M.W :	146.14	Pubchem ID :	12730856
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.53
TPSA :	52.6 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	51.8 mg/ml ; 0.354 mol/l
Class :	Very soluble
Log S (Ali) :	-0.6
Solubility :	36.4 mg/ml ; 0.249 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.45
Solubility :	52.2 mg/ml ; 0.357 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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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