9,10-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracene

Introduction

CAS No. :	863992-56-7	MDL No. :	MFCD16294538
Formula :	C26H32B2O4	Boiling Point :	No data available
Linear Structure Formula :	C14H8(BO2C2(CH3)4)2	InChI Key :	ZLXSWNVYGSZXOP-UHFFFAOYSA-N
M.W :	430.15	Pubchem ID :	57415691
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	134.41
TPSA :	36.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.39
Log Po/w (WLOGP) :	4.59
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.72
Solubility :	0.0000811 mg/ml ; 0.000000189 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.96
Solubility :	0.0000474 mg/ml ; 0.00000011 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.84
Solubility :	0.00000062 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.16

Signal Word:	Warning	Class:
Precautionary Statements:	P271-P261-P280	UN#:
Hazard Statements:	H319-H315-H335	Packing Group:
GHS Pictogram:

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