3,5-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Introduction

CAS No. :	1012085-50-5	MDL No. :	MFCD12923191
Formula :	C17H27B2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJLRGJDKNWXNRI-UHFFFAOYSA-N
M.W :	331.02	Pubchem ID :	56973239
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.19
TPSA :	49.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0628 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0992 mg/ml ; 0.0003 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.00211 mg/ml ; 0.00000637 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.65

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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