2-(9,10-Di(naphthalen-2-yl)anthracen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	624744-67-8	MDL No. :	MFCD26401780
Formula :	C40H33BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VHILRXGSEHWEFX-UHFFFAOYSA-N
M.W :	556.50	Pubchem ID :	25112575
Synonyms :

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	34
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	183.81
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	11.16
Log Po/w (WLOGP) :	9.93
Log Po/w (MLOGP) :	6.42
Log Po/w (SILICOS-IT) :	9.07
Consensus Log Po/w :	7.32

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.71
Solubility :	0.0000000109 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.52
Solubility :	0.0000000017 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-15.49
Solubility :	0.0 mg/ml ; 3.27e-16 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.5

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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