N-(4-(N-(4-nitrophenyl)sulfamoyl)phenyl)acetamide

Introduction

CAS No. :	122-16-7	MDL No. :
Formula :	C14H13N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GWBPFRGXNGPPMF-UHFFFAOYSA-N
M.W :	335.34	Pubchem ID :	5334
Synonyms :		Chemical Name :	N-(4-(N-(4-nitrophenyl)sulfamoyl)phenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.69
TPSA :	129.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	-1.01
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.227 mg/ml ; 0.000677 mol/l
Class :	Soluble
Log S (Ali) :	-4.35
Solubility :	0.0151 mg/ml ; 0.0000451 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.00788 mg/ml ; 0.0000235 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.53

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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