4,4,5,5-Tetramethyl-2-phenyl-1,3,2-dioxaborolane

Introduction

CAS No. :	24388-23-6	MDL No. :	MFCD00966985
Formula :	C12H17BO2	Boiling Point :	No data available
Linear Structure Formula :	C6H5B(OC(CH3)2C(CH3)2O)	InChI Key :	KKLCYBZPQDOFQK-UHFFFAOYSA-N
M.W :	204.07	Pubchem ID :	570673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.92
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.138 mg/ml ; 0.000678 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.225 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0203 mg/ml ; 0.0000995 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

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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