(4-((Tetrahydro-2H-pyran-2-yl)oxy)phenyl)boronic acid

Introduction

CAS No. :	182281-01-2	MDL No. :	MFCD02183525
Formula :	C11H15BO4	Boiling Point :	No data available
Linear Structure Formula :	(HO)2BC6H4OC5H9O	InChI Key :	DMGMCZRNMYQQQB-UHFFFAOYSA-N
M.W :	222.05	Pubchem ID :	5017652
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.96
TPSA :	58.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	0.27
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.01 mg/ml ; 0.00455 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.684 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.58 mg/ml ; 0.0116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

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

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