2-(2-Oxopiperazin-1-yl)acetic acid

Introduction

CAS No. :	24860-46-6	MDL No. :	MFCD09838956
Formula :	C6H10N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VYKYEBFQKSINNA-UHFFFAOYSA-N
M.W :	158.16	Pubchem ID :	23422809
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.34
TPSA :	69.64 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) :	-9.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	-3.59
Log Po/w (WLOGP) :	-2.26
Log Po/w (MLOGP) :	-1.38
Log Po/w (SILICOS-IT) :	-0.56
Consensus Log Po/w :	-1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.57
Solubility :	5920.0 mg/ml ; 37.4 mol/l
Class :	Highly soluble
Log S (Ali) :	2.71
Solubility :	81400.0 mg/ml ; 515.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.03
Solubility :	147.0 mg/ml ; 0.929 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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