4-(tert-Butoxy)phenylboronic Acid Pinacol Ester

Introduction

CAS No. :	938063-51-5	MDL No. :	MFCD08741438
Formula :	C16H25BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJXCVJJOCYCOQE-UHFFFAOYSA-N
M.W :	276.18	Pubchem ID :	17750523
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.87
TPSA :	27.69 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) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0271 mg/ml ; 0.0000982 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.14
Solubility :	0.0201 mg/ml ; 0.0000727 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00313 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

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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