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

Introduction

CAS No. :	1150632-93-1	MDL No. :	MFCD16038216
Formula :	C14H22BNO4	Boiling Point :	No data available
Linear Structure Formula :	NC5H3(CH(OCH3)2)BO2C2(CH3)4	InChI Key :	VYLIORWIFDJVCE-UHFFFAOYSA-N
M.W :	279.14	Pubchem ID :	86346452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.64
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.46
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.924 mg/ml ; 0.00331 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.91 mg/ml ; 0.00685 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0331 mg/ml ; 0.000119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.28

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

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