2,2'-(Piperazine-1,4-diyl)diethanol

Introduction

CAS No. :	122-96-3	MDL No. :	MFCD00006157
Formula :	C8H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VARKIGWTYBUWNT-UHFFFAOYSA-N
M.W :	174.24	Pubchem ID :	67151
Synonyms :		Chemical Name :	2,2'-(Piperazine-1,4-diyl)diethanol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.4
TPSA :	46.94 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) :	-8.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	-1.29
Log Po/w (WLOGP) :	-2.17
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	-0.24
Consensus Log Po/w :	-0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.16
Solubility :	250.0 mg/ml ; 1.43 mol/l
Class :	Highly soluble
Log S (Ali) :	0.8
Solubility :	1100.0 mg/ml ; 6.33 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.13
Solubility :	130.0 mg/ml ; 0.746 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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