2-(Benzo[d][1,3]dioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	94838-82-1	MDL No. :	MFCD05663889
Formula :	C13H17BO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OZPPRBAFKGOJLZ-UHFFFAOYSA-N
M.W :	248.08	Pubchem ID :	2760589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.98
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 :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.133 mg/ml ; 0.000534 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.176 mg/ml ; 0.000709 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0436 mg/ml ; 0.000176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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