(3-(Trifluoromethoxy)phenyl)boronic acid

Introduction

CAS No. :	179113-90-7	MDL No. :	MFCD01320697
Formula :	C7H6BF3O3	Boiling Point :	-
Linear Structure Formula :	CF3OC6H4B(OH)2	InChI Key :	UWDFWVLAHRQSKK-UHFFFAOYSA-N
M.W :	205.93	Pubchem ID :	2734385
Synonyms :		Chemical Name :	(3-(Trifluoromethoxy)phenyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.95
TPSA :	49.69 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 :	Yes
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	-0.13
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.648 mg/ml ; 0.00315 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.43 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	2.47 mg/ml ; 0.012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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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