2-(3-Fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	903895-56-7	MDL No. :	MFCD09972178
Formula :	C13H18BFO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFPUHDYSPMTHBB-UHFFFAOYSA-N
M.W :	236.09	Pubchem ID :	46738767
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.84
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0564 mg/ml ; 0.000239 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0865 mg/ml ; 0.000367 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00505 mg/ml ; 0.0000214 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

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

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