4,4,5,5-Tetramethyl-2-(tetrahydrofuran-3-yl)-1,3,2-dioxaborolane

Introduction

CAS No. :	331958-90-8	MDL No. :	MFCD09878900
Formula :	C10H19BO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KEBDNHHRQNZXMA-UHFFFAOYSA-N
M.W :	198.07	Pubchem ID :	11148297
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.1
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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.27 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	4.15 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.56 mg/ml ; 0.00789 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

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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