(3-Bromo-6-fluoro-2-methoxyphenyl)boronic acid

Introduction

CAS No. :	957120-30-8	MDL No. :	MFCD09475911
Formula :	C7H7BBrFO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YJEJISGIPNUDBB-UHFFFAOYSA-N
M.W :	248.84	Pubchem ID :	44558172
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.42
TPSA :	49.69 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.634 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.42 mg/ml ; 0.00569 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.697 mg/ml ; 0.0028 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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

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