(S)-4-Isopropyl-2-oxazolidinone

Introduction

CAS No. :	17016-83-0	MDL No. :	MFCD00010847
Formula :	C6H11NO2	Boiling Point :	-
Linear Structure Formula :	C3H4NO2CH(CH3)2	InChI Key :	YBUPWRYTXGAWJX-RXMQYKEDSA-N
M.W :	129.16	Pubchem ID :	7157133
Synonyms :	(S)-4-Isopropyl-2-oxazolidinone	Chemical Name :	(S)-4-Isopropyl-2-oxazolidinone

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.23
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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	6.77 mg/ml ; 0.0524 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	3.92 mg/ml ; 0.0303 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	14.7 mg/ml ; 0.114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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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