1-(2-N-Boc-Aminoethyl)piperazine

Introduction

CAS No. :	140447-78-5	MDL No. :	MFCD02683050
Formula :	C11H23N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPOIPCJBJNWHSJ-UHFFFAOYSA-N
M.W :	229.32	Pubchem ID :	1514401
Synonyms :		Chemical Name :	1-(2-N-Boc-Aminoethyl)piperazine

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.92
TPSA :	53.6 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	19.9 mg/ml ; 0.0869 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	23.0 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.64 mg/ml ; 0.00714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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