(4-(Trifluoromethyl)phenyl)boronic acid

Introduction

CAS No. :	128796-39-4	MDL No. :	MFCD00151855
Formula :	C7H6BF3O2	Boiling Point :	-
Linear Structure Formula :	CF3(C6H4)B(OH)2	InChI Key :	ALMFIOZYDASRRC-UHFFFAOYSA-N
M.W :	189.93	Pubchem ID :	2734389
Synonyms :		Chemical Name :	(4-(Trifluoromethyl)phenyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.27
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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.942 mg/ml ; 0.00496 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.27 mg/ml ; 0.00668 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.26 mg/ml ; 0.00665 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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