3-Bromo-4-(chloromethyl)-5-fluoropyridine hydrochloride

Introduction

CAS No. :	2089381-51-9	MDL No. :	MFCD26383857
Formula :	C6H5BrCl2FN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQMQBMGSEQNSHO-UHFFFAOYSA-N
M.W :	260.92	Pubchem ID :	127264515
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.62
TPSA :	12.89 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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0689 mg/ml ; 0.000264 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.455 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0171 mg/ml ; 0.0000655 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.83

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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