(6-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-yl)boronic acid

Introduction

CAS No. :	1217500-59-8	MDL No. :	MFCD15143453
Formula :	C13H15BBrNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RMYFCWUHNRAJJC-UHFFFAOYSA-N
M.W :	339.98	Pubchem ID :	53216291
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
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 :	81.67
TPSA :	71.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0487 mg/ml ; 0.000143 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.0292 mg/ml ; 0.0000859 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.291 mg/ml ; 0.000855 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.81

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

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