461-72-3 Imidazolidine-2,4-dione

Introduction

CAS No. :	461-72-3	MDL No. :	MFCD00005259
Formula :	C3H4N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WJRBRSLFGCUECM-UHFFFAOYSA-N
M.W :	100.08	Pubchem ID :	10006
Synonyms :		Chemical Name :	Imidazolidine-2,4-dione

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	28.64
TPSA :	58.2 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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.33
Log Po/w (XLOGP3) :	-1.69
Log Po/w (WLOGP) :	-1.94
Log Po/w (MLOGP) :	-1.79
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	-1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.6
Solubility :	402.0 mg/ml ; 4.02 mol/l
Class :	Highly soluble
Log S (Ali) :	0.98
Solubility :	956.0 mg/ml ; 9.56 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.51
Solubility :	30.8 mg/ml ; 0.308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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