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

Introduction

CAS No. :	338998-93-9	MDL No. :	MFCD03094689
Formula :	C11H17BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FNPZFZKLYGWKLH-UHFFFAOYSA-N
M.W :	208.06	Pubchem ID :	2736881
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.64
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.15
TPSA :	31.6 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 :	Yes
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.308 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.4 mg/ml ; 0.00192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0518 mg/ml ; 0.000249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

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

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