2-(Piperazin-1-yl)acetic acid

Introduction

CAS No. :	37478-58-3	MDL No. :	MFCD03119773
Formula :	C6H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WRJZKSHNBALIGH-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	650402
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.14
TPSA :	52.57 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) :	-9.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	-3.08
Log Po/w (WLOGP) :	-1.79
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	-0.27
Consensus Log Po/w :	-1.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.34
Solubility :	3140.0 mg/ml ; 21.8 mol/l
Class :	Highly soluble
Log S (Ali) :	2.54
Solubility :	50100.0 mg/ml ; 347.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.13
Solubility :	106.0 mg/ml ; 0.738 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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