2-(4-Ethynyl-phenyl)-4,4,5,5-tetramethyl-[1,3,2]-dioxaborolane

Introduction

CAS No. :	1034287-04-1	MDL No. :	MFCD16294504
Formula :	C14H17BO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LOVNTFMVZVIASV-UHFFFAOYSA-N
M.W :	228.09	Pubchem ID :	57415690
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.85
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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.084 mg/ml ; 0.000368 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.141 mg/ml ; 0.00062 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0187 mg/ml ; 0.000082 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

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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