4,4,5,5-Tetramethyl-2-(3,4,5-trifluorophenyl)-1,3,2-dioxaborolane

Introduction

CAS No. :	827614-70-0	MDL No. :	MFCD05663885
Formula :	C12H14BF3O2	Boiling Point :	-
Linear Structure Formula :	F3C6H2B(O2C2(CH3)4)	InChI Key :	VFCTUUBAONBDJU-UHFFFAOYSA-N
M.W :	258.04	Pubchem ID :	2760701
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.79
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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0587 mg/ml ; 0.000228 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.139 mg/ml ; 0.000537 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00375 mg/ml ; 0.0000145 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.01

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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