2,6-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Introduction

CAS No. :	1008119-07-0	MDL No. :	MFCD16996277
Formula :	C13H15BF2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OGQFSRYMVQGPRZ-UHFFFAOYSA-N
M.W :	284.06	Pubchem ID :	57497314
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.79
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.126 mg/ml ; 0.000442 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0981 mg/ml ; 0.000345 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0338 mg/ml ; 0.000119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.84

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

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