(3-Methyl-4-(trifluoromethyl)phenyl)boronic acid

Introduction

CAS No. :	864759-67-1	MDL No. :	MFCD08706260
Formula :	C8H8BF3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYIPXMTWQBAPEE-UHFFFAOYSA-N
M.W :	203.95	Pubchem ID :	17750049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.24
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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.52 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.576 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.551 mg/ml ; 0.0027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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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