(R)-4-(tert-Butyl)-2-(5-(trifluoromethyl)pyridin-2-yl)-4,5-dihydrooxazole

Introduction

CAS No. :	1428537-19-2	MDL No. :	MFCD23701102
Formula :	C13H15F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AATATIAROAAKIN-JTQLQIEISA-N
M.W :	272.27	Pubchem ID :	91659015
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.77
TPSA :	34.48 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	4.18
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.056 mg/ml ; 0.000206 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.046 mg/ml ; 0.000169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00871 mg/ml ; 0.000032 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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