Quinoxalin-6-ylboronic acid hydrochloride

Introduction

CAS No. :	852362-25-5	MDL No. :	MFCD04112540
Formula :	C8H8BClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YOUKKXQGTXCLHT-UHFFFAOYSA-N
M.W :	210.43	Pubchem ID :	45073595
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.33
TPSA :	66.24 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 :	Yes
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	-0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.39 mg/ml ; 0.0066 mol/l
Class :	Soluble
Log S (Ali) :	-1.89
Solubility :	2.73 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.28 mg/ml ; 0.0061 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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

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