13590-42-6 (S)-Benzyl 2-(2,5-dioxooxazolidin-4-yl)acetate

Introduction

CAS No. :	13590-42-6	MDL No. :	MFCD16037555
Formula :	C12H11NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNIPTEJAZIWFHH-VIFPVBQESA-N
M.W :	249.22	Pubchem ID :	11736783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.2
TPSA :	81.7 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	3.47 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (Ali) :	-2.18
Solubility :	1.65 mg/ml ; 0.00661 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.212 mg/ml ; 0.000849 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

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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