2-Ethynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	347389-74-6	MDL No. :	MFCD13182122
Formula :	C8H13BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEOXJIIUMORBNN-UHFFFAOYSA-N
M.W :	152.00	Pubchem ID :	15891429
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.67
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	0.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.73 mg/ml ; 0.0179 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.52 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	4.33 mg/ml ; 0.0285 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P233-P241-P264-P280-P362-P501	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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