(6-Methyl-5-(trifluoromethyl)pyridin-3-yl)boronic acid

Introduction

CAS No. :	1889221-15-1	MDL No. :	MFCD20923615
Formula :	C7H7BF3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPTCKBBULUZEIR-UHFFFAOYSA-N
M.W :	204.94	Pubchem ID :	91882763
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.03
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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.29 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	3.64 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.31 mg/ml ; 0.00638 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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