(S)-4-Methyloxazolidine-2,5-dione

Introduction

CAS No. :	2224-52-4	MDL No. :	MFCD03411276
Formula :	C4H5NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTETYCNJKAUROO-REOHCLBHSA-N
M.W :	115.09	Pubchem ID :	10996998
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.82
TPSA :	55.4 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	-0.74
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	-0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	35.6 mg/ml ; 0.309 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	26.2 mg/ml ; 0.228 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.38
Solubility :	47.9 mg/ml ; 0.416 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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