(3,5-Bis(trifluoromethyl)phenyl)boronic acid

Introduction

CAS No. :	73852-19-4	MDL No. :	MFCD00051850
Formula :	C8H5BF6O2	Boiling Point :	-
Linear Structure Formula :	C6H3(B(OH)2)(CF3)2	InChI Key :	BPTABBGLHGBJQR-UHFFFAOYSA-N
M.W :	257.93	Pubchem ID :	156265
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.27
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.189 mg/ml ; 0.000734 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.21 mg/ml ; 0.000816 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.222 mg/ml ; 0.000861 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.04

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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