(3-Bromo-2,5-dimethylphenyl)boronic acid

Introduction

CAS No. :	1259318-83-6	MDL No. :	MFCD12026703
Formula :	C8H10BBrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	URNNEMQNWANJJC-UHFFFAOYSA-N
M.W :	228.88	Pubchem ID :	44558162
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.9
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.239 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.421 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.274 mg/ml ; 0.0012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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