5-Bromo-2-fluoro-3-pyridylboronic

Introduction

CAS No. :	501435-91-2	MDL No. :	MFCD04039317
Formula :	C5H4BBrFNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAXKWQSQZIVTFC-UHFFFAOYSA-N
M.W :	219.80	Pubchem ID :	2783242
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.72
TPSA :	53.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	-0.01
Consensus Log Po/w :	0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.77 mg/ml ; 0.00804 mol/l
Class :	Soluble
Log S (Ali) :	-1.58
Solubility :	5.72 mg/ml ; 0.026 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.94 mg/ml ; 0.00881 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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

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