4,4,5,5-Tetramethyl-2-(2,4,6-trimethylphenyl)-1,3,2-dioxaborolane

Introduction

CAS No. :	171364-84-4	MDL No. :	MFCD22414456
Formula :	C15H23BO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MUSASZSRBLWJQA-UHFFFAOYSA-N
M.W :	246.15	Pubchem ID :	10847983
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.82
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0211 mg/ml ; 0.0000857 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.09
Solubility :	0.02 mg/ml ; 0.0000813 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00169 mg/ml ; 0.00000685 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.15

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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