Ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)picolinate

Introduction

CAS No. :	741709-57-9	MDL No. :	MFCD12923436
Formula :	C14H20BNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LARSIMPPYZOXGK-UHFFFAOYSA-N
M.W :	277.12	Pubchem ID :	9970710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.8
TPSA :	57.65 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	1.61
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) :	-3.02
Solubility :	0.264 mg/ml ; 0.000951 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.159 mg/ml ; 0.000573 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0218 mg/ml ; 0.0000787 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.13

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

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