3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine

Introduction

CAS No. :	1084953-47-8	MDL No. :	MFCD12198142
Formula :	C12H15BF3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFZDWNHGQKQVIG-UHFFFAOYSA-N
M.W :	273.06	Pubchem ID :	53397904
Synonyms :		Chemical Name :	3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.72
TPSA :	31.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.122 mg/ml ; 0.000448 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.254 mg/ml ; 0.000929 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.00844 mg/ml ; 0.0000309 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.01

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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