2-(2-Methoxyethoxy)ethanamine

Introduction

CAS No. :	31576-51-9	MDL No. :	MFCD09032941
Formula :	C5H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWCGXANSAOXRFE-UHFFFAOYSA-N
M.W :	119.16	Pubchem ID :	520530
Synonyms :		Chemical Name :	2-(2-Methoxyethoxy)ethanamine

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.03
TPSA :	44.48 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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	-1.15
Log Po/w (WLOGP) :	-0.39
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.48
Solubility :	356.0 mg/ml ; 2.99 mol/l
Class :	Highly soluble
Log S (Ali) :	0.71
Solubility :	608.0 mg/ml ; 5.11 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	13.1 mg/ml ; 0.11 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P264-P270-P280-P301+P310+P330-P370+P378-P403+P235-P405-P501	UN#:	2810
Hazard Statements:	H227-H301	Packing Group:	Ⅲ
GHS Pictogram:

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