4-Methyl-1-piperazineacetic acid

Introduction

CAS No. :	54699-92-2	MDL No. :	MFCD03444554
Formula :	C7H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCXZKUZXVQKENT-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	2762732
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.04
TPSA :	43.78 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) :	-9.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	-2.61
Log Po/w (WLOGP) :	-1.44
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	-0.42
Consensus Log Po/w :	-0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.96
Solubility :	1430.0 mg/ml ; 9.03 mol/l
Class :	Highly soluble
Log S (Ali) :	2.24
Solubility :	27400.0 mg/ml ; 173.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.18
Solubility :	242.0 mg/ml ; 1.53 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H318-H335	Packing Group:	N/A
GHS Pictogram:

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