(4S,5R)-5-(3,5-Bis(trifluoromethyl)phenyl)-4-methyloxazolidin-2-one

Introduction

CAS No. :	875444-08-9	MDL No. :	MFCD16294904
Formula :	C12H9F6NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OHIDCVTXTYVGRO-CDUCUWFYSA-N
M.W :	313.20	Pubchem ID :	23583229
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.11
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	5.49
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0337 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0363 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00805 mg/ml ; 0.0000257 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.12

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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