N-Boc-indole-2-boronic Acid

Introduction

CAS No. :	213318-44-6	MDL No. :	MFCD02093045
Formula :	C13H16BNO4	Boiling Point :	-
Linear Structure Formula :	C8H5(NCOOC(CH3)3)B(OH)2	InChI Key :	SVIBPSNFXYUOFT-UHFFFAOYSA-N
M.W :	261.08	Pubchem ID :	2773302
Synonyms :		Chemical Name :	N-Boc-indole-2-boronic Acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.97
TPSA :	71.69 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	-0.5
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.301 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.117 mg/ml ; 0.000447 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.46 mg/ml ; 0.0056 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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