1354356-24-3 tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)picolinate

Introduction

CAS No. :	1354356-24-3	MDL No. :	MFCD26399628
Formula :	C16H24BNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IALBJISWTZHHAJ-UHFFFAOYSA-N
M.W :	305.18	Pubchem ID :	67208624
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.45
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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0829 mg/ml ; 0.000272 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0397 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.00943 mg/ml ; 0.0000309 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.35

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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