(5-Bromobenzofuran-2-yl)boronic acid

Introduction

CAS No. :	331833-99-9	MDL No. :	MFCD06801726
Formula :	C8H6BBrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQMBWRQPVIXJIU-UHFFFAOYSA-N
M.W :	240.85	Pubchem ID :	16720488
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.74
TPSA :	53.6 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.233 mg/ml ; 0.000967 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.469 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.222 mg/ml ; 0.00092 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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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