207611-87-8 4,4'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,1'-biphenyl

Introduction

CAS No. :	207611-87-8	MDL No. :	MFCD08669545
Formula :	C24H32B2O4	Boiling Point :	-
Linear Structure Formula :	(C6H4B(OC(CH3)2)2)2	InChI Key :	INNVTCAYPFZCAL-UHFFFAOYSA-N
M.W :	406.13	Pubchem ID :	10525359
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	124.83
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) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.52
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.93
Solubility :	0.000473 mg/ml ; 0.00000117 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.05
Solubility :	0.000358 mg/ml ; 0.000000882 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.03
Solubility :	0.0000038 mg/ml ; 0.0000000094 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.9

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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