(2-Bromo-5-fluorophenyl)boronic acid

Introduction

CAS No. :	959996-48-6	MDL No. :	MFCD08690232
Formula :	C6H5BBrFO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NBWMJVDWOGDXIQ-UHFFFAOYSA-N
M.W :	218.82	Pubchem ID :	15869697
Synonyms :		Chemical Name :	(2-Bromo-5-fluorophenyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.93
TPSA :	40.46 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.61 mg/ml ; 0.00279 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.81 mg/ml ; 0.00828 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.819 mg/ml ; 0.00374 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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

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