2-(Trifluoromethyl)benzo[d]oxazole

Introduction

CAS No. :	2008-04-0	MDL No. :	MFCD00480774
Formula :	C8H4F3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PXCLUIRANQLJTI-UHFFFAOYSA-N
M.W :	187.12	Pubchem ID :	13278508
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.01
TPSA :	26.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.0954 mg/ml ; 0.00051 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.136 mg/ml ; 0.000727 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0295 mg/ml ; 0.000158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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