4,4-Dimethyloxazolidin-2-one

Introduction

CAS No. :	26654-39-7	MDL No. :	MFCD04038702
Formula :	C5H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYARCRAQWWGZKY-UHFFFAOYSA-N
M.W :	115.13	Pubchem ID :	141315
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.46
TPSA :	38.33 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	19.6 mg/ml ; 0.171 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	22.5 mg/ml ; 0.195 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	9.19 mg/ml ; 0.0798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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