4,4,5,5-Tetramethyl-2-(4-(trifluoromethyl)phenyl)-1,3,2-dioxaborolane

Introduction

CAS No. :	214360-65-3	MDL No. :	MFCD05863924
Formula :	C13H16BF3O2	Boiling Point :	No data available
Linear Structure Formula :	C(CH3)2C(CH3)2O2B(C6H4CF3)	InChI Key :	GCQADNWXVSTJQW-UHFFFAOYSA-N
M.W :	272.07	Pubchem ID :	2760605
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.92
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) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.79
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0262 mg/ml ; 0.0000963 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.87
Solubility :	0.0366 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.88
Solubility :	0.00356 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P273-P301+P312-P330	UN#:
Hazard Statements:	H302-H413	Packing Group:
GHS Pictogram:

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