3699-54-5 1-(2-Hydroxyethyl)imidazolidin-2-one

Introduction

CAS No. :	3699-54-5	MDL No. :	MFCD00037883
Formula :	C5H10N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HBAIZGPCSAAFSU-UHFFFAOYSA-N
M.W :	130.15	Pubchem ID :	77290
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 :	39.31
TPSA :	52.57 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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	-1.36
Log Po/w (WLOGP) :	-1.76
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	-0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.34
Solubility :	286.0 mg/ml ; 2.2 mol/l
Class :	Highly soluble
Log S (Ali) :	0.76
Solubility :	742.0 mg/ml ; 5.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	85.2 mg/ml ; 0.655 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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