2-(2-(Piperazin-1-yl)ethoxy)ethanol

Introduction

CAS No. :	13349-82-1	MDL No. :	MFCD00074931
Formula :	C8H18N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FLNQAPQQAZVRDA-UHFFFAOYSA-N
M.W :	174.24	Pubchem ID :	139436
Synonyms :		Chemical Name :	2-(2-(Piperazin-1-yl)ethoxy)ethanol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.23
TPSA :	44.73 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	-1.22
Log Po/w (WLOGP) :	-1.86
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	-0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.18
Solubility :	263.0 mg/ml ; 1.51 mol/l
Class :	Highly soluble
Log S (Ali) :	0.78
Solubility :	1040.0 mg/ml ; 5.96 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	12.1 mg/ml ; 0.0695 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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