tert-Butyl 4-(2-aminoethyl)piperazine-1-carboxylate

Introduction

CAS No. :	192130-34-0	MDL No. :	MFCD02683049
Formula :	C11H23N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QSYTWBKZNNEKPN-UHFFFAOYSA-N
M.W :	229.32	Pubchem ID :	1514400
Synonyms :		Chemical Name :	tert-Butyl 4-(2-aminoethyl)piperazine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.92
TPSA :	58.8 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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	-0.26
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	-0.01
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	27.6 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	39.4 mg/ml ; 0.172 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	21.9 mg/ml ; 0.0955 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	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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