1,3-Dimethylimidazolidin-2-one

Introduction

CAS No. :	80-73-9	MDL No. :	MFCD00003188
Formula :	C5H10N2O	Boiling Point :	-
Linear Structure Formula :	C3H4(NCH3)2O	InChI Key :	CYSGHNMQYZDMIA-UHFFFAOYSA-N
M.W :	114.15	Pubchem ID :	6661
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.25
TPSA :	23.55 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	-0.49
Log Po/w (WLOGP) :	-0.78
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.24
Solubility :	65.8 mg/ml ; 0.577 mol/l
Class :	Very soluble
Log S (Ali) :	0.46
Solubility :	331.0 mg/ml ; 2.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.01
Solubility :	117.0 mg/ml ; 1.03 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H302-H318-H361-H402	Packing Group:	N/A
GHS Pictogram:

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