(3-Fluoro-5-(trifluoromethyl)phenyl)boronic acid

Introduction

CAS No. :	159020-59-4	MDL No. :	MFCD06657735
Formula :	C7H5BF4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEMCWZGCSRGJGW-UHFFFAOYSA-N
M.W :	207.92	Pubchem ID :	2783192
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.23
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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.73 mg/ml ; 0.00351 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.09 mg/ml ; 0.00526 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.721 mg/ml ; 0.00347 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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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