2-Bromo-5-fluoro-4-iodopyridine

Introduction

CAS No. :	1061357-89-8	MDL No. :	MFCD15143627
Formula :	C5H2BrFIN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQLWZJPMEHSISU-UHFFFAOYSA-N
M.W :	301.88	Pubchem ID :	52911281
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 :	44.61
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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0415 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.849 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0243 mg/ml ; 0.0000805 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

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

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