Ethyl 2-(N-Methoxy-N-methylamino)-2-oxoacetate

Introduction

CAS No. :	139507-52-1	MDL No. :	MFCD11975566
Formula :	C6H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDTUTKXQNSJUKJ-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	10012185
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.42
TPSA :	55.84 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	-0.43
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.74
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	27.1 mg/ml ; 0.168 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	11.2 mg/ml ; 0.0692 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	114.0 mg/ml ; 0.706 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3082
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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