(3,4-Difluorophenyl)boronic acid

Introduction

CAS No. :	168267-41-2	MDL No. :	MFCD00807405
Formula :	C6H5BF2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RMGYQBHKEWWTOY-UHFFFAOYSA-N
M.W :	157.91	Pubchem ID :	2734337
Synonyms :		Chemical Name :	(3,4-Difluorophenyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	11
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 :	36.18
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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	2.47 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	5.35 mg/ml ; 0.0339 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	2.31 mg/ml ; 0.0147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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