N,N-Dimethylglycine ethyl ester

Introduction

CAS No. :	33229-89-9	MDL No. :	MFCD00009175
Formula :	C6H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BGCNBOFPABQGNG-UHFFFAOYSA-N
M.W :	131.17	Pubchem ID :	118412
Synonyms :		Chemical Name :	N,N-Dimethylglycine ethyl ester

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.14
TPSA :	29.54 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	24.1 mg/ml ; 0.184 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	23.7 mg/ml ; 0.181 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.84
Solubility :	18.9 mg/ml ; 0.144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H315	Packing Group:	Ⅲ
GHS Pictogram:

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