2-(2,4-Difluorophenyl)-5-(trifluoromethyl)pyridine

Introduction

CAS No. :	387827-64-7	MDL No. :	MFCD28144542
Formula :	C12H6F5N	Boiling Point :	No data available
Linear Structure Formula :	CF3(C5H3N)(C6H3F2)	InChI Key :	FMKQPMDFNYNYAG-UHFFFAOYSA-N
M.W :	259.18	Pubchem ID :	53260183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.59
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	6.04
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	4.79
Consensus Log Po/w :	4.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0217 mg/ml ; 0.0000839 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.56
Solubility :	0.0718 mg/ml ; 0.000277 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.99
Solubility :	0.000265 mg/ml ; 0.00000102 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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