(2-Oxoindolin-6-yl)boronic acid

Introduction

CAS No. :	1217500-61-2	MDL No. :	MFCD12913936
Formula :	C8H8BNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YLNQBQVYRMHRAQ-UHFFFAOYSA-N
M.W :	176.97	Pubchem ID :	46739833
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	51.56
TPSA :	69.56 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) :	-7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.32
Log Po/w (WLOGP) :	-1.71
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	-0.78
Consensus Log Po/w :	-0.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	17.2 mg/ml ; 0.0975 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	37.0 mg/ml ; 0.209 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.96 mg/ml ; 0.0167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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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