1-Acetylimidazolidin-2-one

Introduction

CAS No. :	5391-39-9	MDL No. :	MFCD00988254
Formula :	C5H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJWACYUTERPMBM-UHFFFAOYSA-N
M.W :	128.13	Pubchem ID :	79350
Synonyms :		Chemical Name :	1-Acetylimidazolidin-2-one

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.35
TPSA :	49.41 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	-0.89
Log Po/w (WLOGP) :	-1.2
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	-0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.01
Solubility :	126.0 mg/ml ; 0.982 mol/l
Class :	Very soluble
Log S (Ali) :	0.33
Solubility :	277.0 mg/ml ; 2.16 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.28
Solubility :	66.6 mg/ml ; 0.52 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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