2-Hydroxy-5-((4-(N-(pyridin-2-yl)sulfamoyl)phenyl)diazenyl)benzoic acid

Introduction

CAS No. :	599-79-1	MDL No. :	MFCD00057363
Formula :	C18H14N4O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCEXYHBECQHGNR-UHFFFAOYSA-N
M.W :	398.39	Pubchem ID :	5339
Synonyms :	NSC 667219;Azopyrin;Rorasul;Reupirin;NSC-203730 NSC 203730;NSC 203730;Sulphasalazine	Chemical Name :	2-Hydroxy-5-((4-(N-(pyridin-2-yl)sulfamoyl)phenyl)diazenyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	100.95
TPSA :	149.69 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	4.59
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	2.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0687 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (Ali) :	-4.96
Solubility :	0.0044 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000556 mg/ml ; 0.0000014 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P202-P201-P280-P308+P313-P405	UN#:	N/A
Hazard Statements:	H351	Packing Group:	N/A
GHS Pictogram:

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