4-Bromo-3-chloro-5-fluoropyridine

Introduction

CAS No. :	1211590-18-9	MDL No. :	MFCD16606307
Formula :	C5H2BrClFN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KORXILCJYZLTDE-UHFFFAOYSA-N
M.W :	210.43	Pubchem ID :	72212798
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 :	36.91
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.18 mg/ml ; 0.000855 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.4 mg/ml ; 0.00665 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.035 mg/ml ; 0.000166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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