N-(2-Hydroxyethyl)piperazine

Introduction

CAS No. :	103-76-4	MDL No. :	MFCD00005970
Formula :	C6H14N2O	Boiling Point :	-
Linear Structure Formula :	HOCH2CH2N(CH2)4NH	InChI Key :	WFCSWCVEJLETKA-UHFFFAOYSA-N
M.W :	130.19	Pubchem ID :	7677
Synonyms :		Chemical Name :	N-(2-Hydroxyethyl)piperazine

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.53
TPSA :	35.5 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	-1.08
Log Po/w (WLOGP) :	-1.88
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	-0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.17
Solubility :	190.0 mg/ml ; 1.46 mol/l
Class :	Highly soluble
Log S (Ali) :	0.82
Solubility :	868.0 mg/ml ; 6.67 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	34.6 mg/ml ; 0.266 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P362+P364	UN#:	N/A
Hazard Statements:	H315-H318	Packing Group:	N/A
GHS Pictogram:

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