2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)acetic acid

Introduction

CAS No. :	156478-71-6	MDL No. :	MFCD02682402
Formula :	C11H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZBHMXRBXXCEDD-UHFFFAOYSA-N
M.W :	244.29	Pubchem ID :	2735642
Synonyms :		Chemical Name :	2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.98
TPSA :	70.08 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) :	-9.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	-1.76
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.08
Solubility :	297.0 mg/ml ; 1.21 mol/l
Class :	Highly soluble
Log S (Ali) :	0.8
Solubility :	1550.0 mg/ml ; 6.36 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	110.0 mg/ml ; 0.45 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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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