6-Nitro-2,3-dioxo-1,2,3,4-tetrahydrobenzo[f]quinoxaline-7-sulfonamide

Introduction

CAS No. :	118876-58-7	MDL No. :	MFCD00270054
Formula :	C12H8N4O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQNAFPHGVPVTAL-UHFFFAOYSA-N
M.W :	336.28	Pubchem ID :	3272524
Synonyms :	FG9202;NNC 079202	Chemical Name :	6-Nitro-2,3-dioxo-1,2,3,4-tetrahydrobenzo[f]quinoxaline-7-sulfonamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	82.51
TPSA :	180.08 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.06
Log Po/w (XLOGP3) :	0.09
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	-0.87
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.69 mg/ml ; 0.00501 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.126 mg/ml ; 0.000375 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0619 mg/ml ; 0.000184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

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

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