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

Introduction

CAS No. :	14825-82-2	MDL No. :	MFCD03411306
Formula :	C10H9NO3	Boiling Point :	-
Linear Structure Formula :	C6H5CH2CHNHCOOCO	InChI Key :	GQBIVYSGPXCELZ-QMMMGPOBSA-N
M.W :	191.18	Pubchem ID :	13517184
Synonyms :		Chemical Name :	(S)-4-Benzyloxazolidine-2,5-dione

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.31
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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.3 mg/ml ; 0.00679 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.976 mg/ml ; 0.00511 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.203 mg/ml ; 0.00106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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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