4-((5-(Trifluoromethyl)pyridin-2-yl)oxy)aniline

Introduction

CAS No. :	71422-81-6	MDL No. :	MFCD03001213
Formula :	C12H9F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKVNUMLULPTKAU-UHFFFAOYSA-N
M.W :	254.21	Pubchem ID :	2783085
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.16
TPSA :	48.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	4.64
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.126 mg/ml ; 0.000495 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.165 mg/ml ; 0.000649 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.81
Solubility :	0.0039 mg/ml ; 0.0000153 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.3

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310-P305+P351+P338-P321-P330-P337+P313-P405-P501	UN#:	2811
Hazard Statements:	H300-H319	Packing Group:	Ⅲ
GHS Pictogram:

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