77-71-4 5,5-Dimethylimidazolidine-2,4-dione

Introduction

CAS No. :	77-71-4	MDL No. :	MFCD00005266
Formula :	C5H8N2O2	Boiling Point :	-
Linear Structure Formula :	(CH3)2(C3H2N2)O2	InChI Key :	YIROYDNZEPTFOL-UHFFFAOYSA-N
M.W :	128.13	Pubchem ID :	6491
Synonyms :		Chemical Name :	5,5-Dimethylimidazolidine-2,4-dione

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.3
TPSA :	58.2 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	-0.48
Log Po/w (WLOGP) :	-1.16
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	-0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.33
Solubility :	59.7 mg/ml ; 0.466 mol/l
Class :	Very soluble
Log S (Ali) :	-0.28
Solubility :	68.0 mg/ml ; 0.531 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	6.2 mg/ml ; 0.0484 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

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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