2-Chloro-4-(2,5-difluoro-4-nitrophenoxy)pyridine

Introduction

CAS No. :	1225278-64-7	MDL No. :	MFCD19187858
Formula :	C11H5ClF2N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HVLWVQWJVRJRDF-UHFFFAOYSA-N
M.W :	286.62	Pubchem ID :	55236931
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.5
TPSA :	67.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	4.55
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.028 mg/ml ; 0.0000978 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.47
Solubility :	0.0096 mg/ml ; 0.0000335 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.83
Solubility :	0.00422 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

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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