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

Introduction

CAS No. :	1003298-73-4	MDL No. :	MFCD22419275
Formula :	C13H14BF2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XYMVJTWEERDWFY-UHFFFAOYSA-N
M.W :	265.06	Pubchem ID :	58504590
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.55
TPSA :	42.25 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0976 mg/ml ; 0.000368 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.112 mg/ml ; 0.000422 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.00603 mg/ml ; 0.0000228 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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