4,4,5,5-Tetramethyl-2-(4-vinylphenyl)-1,3,2-dioxaborolane

Introduction

CAS No. :	870004-04-9	MDL No. :	MFCD18733870
Formula :	C14H19BO2	Boiling Point :	-
Linear Structure Formula :	CH2CHC6H4BO2C2(CH3)4	InChI Key :	ONBKTEDYJFZZCU-UHFFFAOYSA-N
M.W :	230.11	Pubchem ID :	23629516
Synonyms :		Chemical Name :	4,4,5,5-Tetramethyl-2-(4-vinylphenyl)-1,3,2-dioxaborolane

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.01
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) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0444 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0402 mg/ml ; 0.000175 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.00816 mg/ml ; 0.0000355 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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