159191-56-7 4-(tert-Butyldimethylsiloxy)phenyl boronic acid

Introduction

CAS No. :	159191-56-7	MDL No. :	MFCD03093888
Formula :	C12H21BO3Si	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NVHHEADQQACSCJ-UHFFFAOYSA-N
M.W :	252.19	Pubchem ID :	11107815
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.66
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0557 mg/ml ; 0.000221 mol/l
Class :	Soluble
Log S (Ali) :	-4.31
Solubility :	0.0124 mg/ml ; 0.000049 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.19 mg/ml ; 0.000755 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

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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