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

Introduction

CAS No. :	6531-38-0	MDL No. :	MFCD00720062
Formula :	C8H20N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PAOXFRSJRCGJLV-UHFFFAOYSA-N
M.W :	172.27	Pubchem ID :	81020
Synonyms :

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 :	57.49
TPSA :	58.52 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) :	-8.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	-1.81
Log Po/w (WLOGP) :	-2.24
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	-0.72
Consensus Log Po/w :	-0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.5
Solubility :	540.0 mg/ml ; 3.13 mol/l
Class :	Highly soluble
Log S (Ali) :	1.1
Solubility :	2160.0 mg/ml ; 12.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	47.6 mg/ml ; 0.276 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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