(S)-N-((3-(3-fluoro-4-morpholinophenyl)-2-oxooxazolidin-5-yl)methyl)acetamide

Introduction

CAS No. :	165800-03-3	MDL No. :	MFCD00937825
Formula :	C16H20FN3O4	Boiling Point :	-
Linear Structure Formula :	OC4H8NC6H3FNCOOCH2CHCH2NHCOCH3	InChI Key :	TYZROVQLWOKYKF-ZDUSSCGKSA-N
M.W :	337.35	Pubchem ID :	441401
Synonyms :	PNU-100766	Chemical Name :	(S)-N-((3-(3-fluoro-4-morpholinophenyl)-2-oxooxazolidin-5-yl)methyl)acetamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.06
TPSA :	71.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	2.03 mg/ml ; 0.00601 mol/l
Class :	Soluble
Log S (Ali) :	-1.76
Solubility :	5.86 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.218 mg/ml ; 0.000647 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.32

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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