Sodium ((4-aminophenyl)sulfonyl)(quinoxalin-2-yl)amide

Introduction

CAS No. :	967-80-6	MDL No. :	MFCD00799608
Formula :	C14H11N4NaO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXUQBKOBXREBBX-UHFFFAOYSA-N
M.W :	322.32	Pubchem ID :	3693427
Synonyms :	Sulfaquinoxaline sodium;SQ-Na	Chemical Name :	Sodium ((4-aminophenyl)sulfonyl)(quinoxalin-2-yl)amide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.63
TPSA :	94.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.72
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.187 mg/ml ; 0.000579 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.171 mg/ml ; 0.000531 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.00114 mg/ml ; 0.00000353 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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