1-Ethylpiperazine-2,3-dione

Introduction

CAS No. :	59702-31-7	MDL No. :	MFCD00051825
Formula :	C6H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBEKOEYCWKIMGU-UHFFFAOYSA-N
M.W :	142.16	Pubchem ID :	108812
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.77
TPSA :	49.41 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) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	-0.43
Log Po/w (WLOGP) :	-1.8
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	-0.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	58.7 mg/ml ; 0.413 mol/l
Class :	Very soluble
Log S (Ali) :	-0.14
Solubility :	102.0 mg/ml ; 0.72 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	17.0 mg/ml ; 0.12 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

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

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