1-Methylimidazolidin-2-one

Introduction

CAS No. :	694-32-6	MDL No. :	MFCD00800601
Formula :	C4H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTPZTKBRUCILQD-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	567600
Synonyms :	2-imidazolidinone, 1-methyl-

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.34
TPSA :	32.34 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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	-0.67
Log Po/w (WLOGP) :	-1.12
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	-0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.04
Solubility :	91.6 mg/ml ; 0.915 mol/l
Class :	Very soluble
Log S (Ali) :	0.46
Solubility :	292.0 mg/ml ; 2.92 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.29
Solubility :	50.8 mg/ml ; 0.507 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

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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