tert-Butyl 4-(2-aminoethyl)-3-oxopiperazine-1-carboxylate

Introduction

CAS No. :	234108-58-8	MDL No. :	MFCD28053710
Formula :	C11H21N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCRRSQHTAKWRQS-UHFFFAOYSA-N
M.W :	243.30	Pubchem ID :	54065570
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.12
TPSA :	75.87 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	-0.74
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	50.3 mg/ml ; 0.207 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	61.9 mg/ml ; 0.254 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	30.1 mg/ml ; 0.124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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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