3-(N-(4-Methyl-2-nitro-5-(pyridin-3-yl)phenyl)sulfamoyl)benzoic acid

Introduction

CAS No. :	1612888-66-0	MDL No. :	MFCD30747921
Formula :	C19H15N3O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUQGQIASFYWKAB-UHFFFAOYSA-N
M.W :	413.40	Pubchem ID :	86280646
Synonyms :	RPT835	Chemical Name :	3-(N-(4-Methyl-2-nitro-5-(pyridin-3-yl)phenyl)sulfamoyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.53
TPSA :	150.56 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	2.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.0123 mg/ml ; 0.0000297 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.11
Solubility :	0.000324 mg/ml ; 0.000000783 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.09
Solubility :	0.000338 mg/ml ; 0.000000818 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

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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