Potassium (5-bromo-2-fluoropyridin-3-yl)trifluoroborate

Introduction

CAS No. :	1245906-64-2	MDL No. :	MFCD18325149
Formula :	C5H2BBrF4KN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HTCGTCBBPPXGCU-UHFFFAOYSA-N
M.W :	281.88	Pubchem ID :	71464083
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.61
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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0244 mg/ml ; 0.0000867 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.44
Solubility :	0.102 mg/ml ; 0.00036 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0254 mg/ml ; 0.0000902 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

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

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