3,6-Dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyran

Introduction

CAS No. :	287944-16-5	MDL No. :	MFCD11052631
Formula :	C11H19BO3	Boiling Point :	No data available
Linear Structure Formula :	OC5H7BO2C2(CH3)4	InChI Key :	DOSGEBYQRMBTGS-UHFFFAOYSA-N
M.W :	210.08	Pubchem ID :	11218053
Synonyms :		Chemical Name :	3,6-Dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyran

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.43
TPSA :	27.69 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.63 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	6.77 mg/ml ; 0.0322 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.907 mg/ml ; 0.00432 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.78

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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