(2-(Benzyloxy)-4-bromo-6-fluorophenyl)boronic acid

Introduction

CAS No. :	1264175-59-8	MDL No. :	MFCD12026729
Formula :	C13H11BBrFO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GRLVPXMDOXTRPY-UHFFFAOYSA-N
M.W :	324.94	Pubchem ID :	44558112
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.9
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0326 mg/ml ; 0.0001 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0526 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.06
Solubility :	0.00284 mg/ml ; 0.00000875 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

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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