2-(2,6-Difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	863868-37-5	MDL No. :	MFCD09801043
Formula :	C12H15BF2O2	Boiling Point :	-
Linear Structure Formula :	((CH3)4C2O2)BC6H3F2	InChI Key :	ADHKLRLGCVHQCG-UHFFFAOYSA-N
M.W :	240.05	Pubchem ID :	44717719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.83
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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.079 mg/ml ; 0.000329 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.164 mg/ml ; 0.000682 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00658 mg/ml ; 0.0000274 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

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

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