4-((1,4-Dioxo-1,4-dihydronaphthalen-2-yl)amino)benzenesulfonamide

Introduction

CAS No. :	19992-50-8	MDL No. :	MFCD30579194
Formula :	C16H12N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSYFFQVEQXEIAB-UHFFFAOYSA-N
M.W :	328.34	Pubchem ID :	12387471
Synonyms :		Chemical Name :	4-((1,4-Dioxo-1,4-dihydronaphthalen-2-yl)amino)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.06
TPSA :	114.71 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.372 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.127 mg/ml ; 0.000386 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.14
Solubility :	0.00236 mg/ml ; 0.00000718 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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