(3,4,5-Trifluorophenyl)boronic acid

Introduction

CAS No. :	143418-49-9	MDL No. :	MFCD02093069
Formula :	C6H4BF3O2	Boiling Point :	-
Linear Structure Formula :	F3(C6H2)B(OH)2	InChI Key :	UHDDEIOYXFXNNJ-UHFFFAOYSA-N
M.W :	175.90	Pubchem ID :	2734671
Synonyms :		Chemical Name :	(3,4,5-Trifluorophenyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.14
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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	1.99 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	4.7 mg/ml ; 0.0267 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.33 mg/ml ; 0.00753 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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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