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

Introduction

CAS No. :	86770-74-3	MDL No. :	MFCD01752874
Formula :	C8H19NO4	Boiling Point :	-
Linear Structure Formula :	H2N(CH2CH2O)4H	InChI Key :	ANOJXMUSDYSKET-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	160103
Synonyms :		Chemical Name :	2-(2-(2-(2-Aminoethoxy)ethoxy)ethoxy)ethanol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.69
TPSA :	73.94 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) :	-8.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	-1.84
Log Po/w (WLOGP) :	-1.01
Log Po/w (MLOGP) :	-1.27
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	-0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.78
Solubility :	1170.0 mg/ml ; 6.04 mol/l
Class :	Highly soluble
Log S (Ali) :	0.81
Solubility :	1230.0 mg/ml ; 6.39 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.41
Solubility :	7.54 mg/ml ; 0.039 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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