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

Introduction

CAS No. :	1349171-28-3	MDL No. :	MFCD29040948
Formula :	C17H20BNO2	Boiling Point :	-
Linear Structure Formula :	(CH3)4C2O2BC6H4C5H4N	InChI Key :	SQOVXXHEUULZCK-UHFFFAOYSA-N
M.W :	281.16	Pubchem ID :	101549387
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.15
TPSA :	31.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0234 mg/ml ; 0.0000834 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.84
Solubility :	0.0405 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000205 mg/ml ; 0.000000728 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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