4-Bromo-2,6-difluorophenylboronic acid

Introduction

CAS No. :	352535-81-0	MDL No. :	MFCD03095369
Formula :	C6H4BBrF2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QHYNAULNEIXXPC-UHFFFAOYSA-N
M.W :	236.81	Pubchem ID :	4125779
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.88
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.477 mg/ml ; 0.00201 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.54 mg/ml ; 0.00652 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.466 mg/ml ; 0.00197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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