Methyl 2-((2-methoxy-2-oxoethyl)amino)-2-oxoacetate

Introduction

CAS No. :	89464-63-1	MDL No. :
Formula :	C6H9NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BNJOZDZCRHCODO-UHFFFAOYSA-N
M.W :	175.14	Pubchem ID :	560326
Synonyms :	Dimethyloxallyl Glycine;Dimethyloxalylglycine;Dimethyloxaloylglycine	Chemical Name :	Methyl 2-((2-methoxy-2-oxoethyl)amino)-2-oxoacetate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.53
TPSA :	81.7 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	-0.25
Log Po/w (WLOGP) :	-1.55
Log Po/w (MLOGP) :	-1.09
Log Po/w (SILICOS-IT) :	-0.64
Consensus Log Po/w :	-0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	74.3 mg/ml ; 0.424 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	17.2 mg/ml ; 0.0983 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.43
Solubility :	64.3 mg/ml ; 0.367 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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