196212-27-8 1,3-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene

Introduction

CAS No. :	196212-27-8	MDL No. :	MFCD09864185
Formula :	C18H28B2O4	Boiling Point :	No data available
Linear Structure Formula :	C6H4(B(OC(CH3)2C(CH3)2O))2	InChI Key :	LLQQCDJVSYEQQQ-UHFFFAOYSA-N
M.W :	330.03	Pubchem ID :	43811069
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.39
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0134 mg/ml ; 0.0000407 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.36
Solubility :	0.0143 mg/ml ; 0.0000433 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.57
Solubility :	0.00089 mg/ml ; 0.0000027 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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