(4-(((tert-Butoxycarbonyl)amino)methyl)phenyl)boronic acid

Introduction

CAS No. :	489446-42-6	MDL No. :	MFCD04115637
Formula :	C12H18BNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MUBGEKQUCSEECZ-UHFFFAOYSA-N
M.W :	251.09	Pubchem ID :	3863163
Synonyms :		Chemical Name :	(4-(((tert-Butoxycarbonyl)amino)methyl)phenyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	69.78
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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	2.06 mg/ml ; 0.00822 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.651 mg/ml ; 0.00259 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.562 mg/ml ; 0.00224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.06

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

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