(4-Boc-Aminophenyl)boronic acid

Introduction

CAS No. :	380430-49-9	MDL No. :	MFCD02093054
Formula :	C11H16BNO4	Boiling Point :	-
Linear Structure Formula :	C4H9OC(O)NH(C6H4)B(OH)2	InChI Key :	UBVOLHQIEQVXGM-UHFFFAOYSA-N
M.W :	237.06	Pubchem ID :	3613184
Synonyms :		Chemical Name :	(4-Boc-Aminophenyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	66.51
TPSA :	78.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	-0.86
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.81 mg/ml ; 0.00764 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.533 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.34 mg/ml ; 0.00566 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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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