1-(2-Aminoethyl)imidazolidin-2-one

Introduction

CAS No. :	6281-42-1	MDL No. :	MFCD00086348
Formula :	C5H11N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PODSUMUEKRUDEI-UHFFFAOYSA-N
M.W :	129.16	Pubchem ID :	80480
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.86
TPSA :	58.36 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) :	-8.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	-1.61
Log Po/w (WLOGP) :	-1.79
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	-0.59
Consensus Log Po/w :	-0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.51
Solubility :	414.0 mg/ml ; 3.2 mol/l
Class :	Highly soluble
Log S (Ali) :	0.89
Solubility :	1010.0 mg/ml ; 7.83 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.4
Solubility :	51.5 mg/ml ; 0.399 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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