3,5,5-Trimethyloxazolidine-2,4-dione

Introduction

CAS No. :	127-48-0	MDL No. :	MFCD00047084
Formula :	C6H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRYJRGCIQBGHIV-UHFFFAOYSA-N
M.W :	143.14	Pubchem ID :	5576
Synonyms :	3,5,5,-Trimethyloxazolidine-2,4-dione;NSC 15799;Troxidone.;Trimetin;Tridione;NSC 169503	Chemical Name :	3,5,5-Trimethyloxazolidine-2,4-dione

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.56
TPSA :	46.61 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	-0.01
Log Po/w (MLOGP) :	-0.55
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	17.3 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	20.6 mg/ml ; 0.144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	29.2 mg/ml ; 0.204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P280-P308+P313	UN#:	2811
Hazard Statements:	H312-H332-H360	Packing Group:	Ⅲ
GHS Pictogram:

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