3-tert-Butoxycarbonylphenylboronic acid

Introduction

CAS No. :	220210-56-0	MDL No. :	MFCD01630855
Formula :	C11H15BO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVJDVHCPCSZDSR-UHFFFAOYSA-N
M.W :	222.05	Pubchem ID :	2773299
Synonyms :		Chemical Name :	3-tert-Butoxycarbonylphenylboronic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.01
TPSA :	66.76 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	-0.11
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.18 mg/ml ; 0.0053 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.468 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.42 mg/ml ; 0.00638 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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