Methyl 2-((5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)oxy)acetate

Introduction

CAS No. :	2027496-50-8	MDL No. :	MFCD22683323
Formula :	C14H20BNO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QMSMRWQJDYUHEC-UHFFFAOYSA-N
M.W :	293.12	Pubchem ID :	58005626
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.1
TPSA :	66.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.427 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.236 mg/ml ; 0.000807 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0426 mg/ml ; 0.000145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.22

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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