4,4,5,5-Tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane

Introduction

CAS No. :	262376-31-8	MDL No. :	MFCD05863919
Formula :	C13H16BF3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUSBFOTXIPZTDH-UHFFFAOYSA-N
M.W :	288.07	Pubchem ID :	2760602
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.6
TPSA :	27.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0171 mg/ml ; 0.0000593 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.38
Solubility :	0.0121 mg/ml ; 0.000042 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00694 mg/ml ; 0.0000241 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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