Piperazine-2-carboxylic acid

Introduction

CAS No. :	2762-32-5	MDL No. :	MFCD00132878
Formula :	C5H10N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JSSXHAMIXJGYCS-UHFFFAOYSA-N
M.W :	130.15	Pubchem ID :	2723758
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	39.24
TPSA :	61.36 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) :	-9.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.56
Log Po/w (XLOGP3) :	-3.51
Log Po/w (WLOGP) :	-2.13
Log Po/w (MLOGP) :	-3.44
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	-1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.63
Solubility :	5560.0 mg/ml ; 42.7 mol/l
Class :	Highly soluble
Log S (Ali) :	2.8
Solubility :	82600.0 mg/ml ; 635.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	82.3 mg/ml ; 0.632 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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