13826-27-2 2,2'-Bibenzo[d][1,3,2]dioxaborole

Introduction

CAS No. :	13826-27-2	MDL No. :	MFCD09842343
Formula :	C12H8B2O4	Boiling Point :	-
Linear Structure Formula :	C6H4O2B2O2C6H4	InChI Key :	WYBQOWXCLDXZNR-UHFFFAOYSA-N
M.W :	237.81	Pubchem ID :	3488065
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.9
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 :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0213 mg/ml ; 0.0000896 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.12
Solubility :	0.0179 mg/ml ; 0.0000751 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0266 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.0

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

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