2-Phenyl-5-(trifluoromethyl)oxazole-4-carboxylic acid

Introduction

CAS No. :	236736-23-5	MDL No. :	MFCD00203251
Formula :	C11H6F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYCFLCQAJFEELT-UHFFFAOYSA-N
M.W :	257.17	Pubchem ID :	2776438
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.9
TPSA :	63.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0934 mg/ml ; 0.000363 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0441 mg/ml ; 0.000171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0246 mg/ml ; 0.0000955 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.74

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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