(5-(Trifluoromethyl)pyridin-3-yl)boronic acid

Introduction

CAS No. :	947533-51-9	MDL No. :	MFCD09952041
Formula :	C6H5BF3NO2	Boiling Point :	-
Linear Structure Formula :	(HO)2BC5H3N(CF3)	InChI Key :	SFBQNNGMEKUJAN-UHFFFAOYSA-N
M.W :	190.92	Pubchem ID :	45158900
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.06
TPSA :	53.35 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.41 mg/ml ; 0.0231 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	8.81 mg/ml ; 0.0462 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.99 mg/ml ; 0.0157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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