6-Nitroquinoxalin-2-one

Introduction

CAS No. :	25652-34-0	MDL No. :	MFCD00837758
Formula :	C8H5N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OEAOPCQDVJKMQC-UHFFFAOYSA-N
M.W :	191.14	Pubchem ID :	1042919
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.04
TPSA :	87.61 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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	-0.35
Log Po/w (WLOGP) :	-1.39
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	16.8 mg/ml ; 0.088 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	17.9 mg/ml ; 0.0938 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.921 mg/ml ; 0.00482 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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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