4,4,4',4',5,5,5',5'-Octamethyl-2,2'-bi(1,3,2-dioxaborolane)

Introduction

CAS No. :	73183-34-3	MDL No. :	MFCD00799570
Formula :	C12H24B2O4	Boiling Point :	-
Linear Structure Formula :	(B((CH3)2C(O))2)2	InChI Key :	IPWKHHSGDUIRAH-UHFFFAOYSA-N
M.W :	253.94	Pubchem ID :	2733548
Synonyms :	Bis(pinacolato)diborane	Chemical Name :	4,4,4',4',5,5,5',5'-Octamethyl-2,2'-bi(1,3,2-dioxaborolane)

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.68
TPSA :	36.92 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 :	Yes
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.423 mg/ml ; 0.00167 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.528 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.21 mg/ml ; 0.000826 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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