2-Fluoro-6-(trifluoromethyl)pyridine

Introduction

CAS No. :	94239-04-0	MDL No. :	MFCD03092901
Formula :	C6H3F4N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IZOIOCQPMHHDHN-UHFFFAOYSA-N
M.W :	165.09	Pubchem ID :	2736501
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.2
TPSA :	12.89 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.421 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	1.27 mg/ml ; 0.00767 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.109 mg/ml ; 0.000658 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P261-P273-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P303+P361+P353-P301+P312+P330-P304+P340+P312-P403+P235	UN#:	1993
Hazard Statements:	H302+H332-H412-H225	Packing Group:	Ⅲ
GHS Pictogram:

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