2-(2-(2-Aminoethoxy)ethoxy)ethanol

Introduction

CAS No. :	6338-55-2	MDL No. :	MFCD07367495
Formula :	C6H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASDQMECUMYIVBG-UHFFFAOYSA-N
M.W :	149.19	Pubchem ID :	95875
Synonyms :		Chemical Name :	2-(2-(2-Aminoethoxy)ethoxy)ethanol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.0
TPSA :	64.71 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) :	-8.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	-1.85
Log Po/w (WLOGP) :	-1.03
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	-0.17
Consensus Log Po/w :	-0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.86
Solubility :	1090.0 mg/ml ; 7.29 mol/l
Class :	Highly soluble
Log S (Ali) :	1.01
Solubility :	1530.0 mg/ml ; 10.2 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.84
Solubility :	21.8 mg/ml ; 0.146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	2735
Hazard Statements:	H318	Packing Group:	Ⅱ
GHS Pictogram:

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