2-Chloro-5-fluoropyridine 1-oxide

Introduction

CAS No. :	405230-79-7	MDL No. :	MFCD22493425
Formula :	C5H3ClFNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FOAJNTAVEGJKON-UHFFFAOYSA-N
M.W :	147.53	Pubchem ID :	22284030
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.57
TPSA :	25.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.19 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	13.4 mg/ml ; 0.0911 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	4.63 mg/ml ; 0.0314 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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