(E)-4-((2-Amino-4-hydroxy-5-methylphenyl)diazenyl)-N-(pyridin-2-yl)benzenesulfonamide

Introduction

CAS No. :	1395084-25-9	MDL No. :	MFCD27992062
Formula :	C18H17N5O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZTGIRNXWSZBIM-UHFFFAOYSA-N
M.W :	383.42	Pubchem ID :	135566899
Synonyms :		Chemical Name :	(E)-4-((2-Amino-4-hydroxy-5-methylphenyl)diazenyl)-N-(pyridin-2-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.06
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	103.36
TPSA :	138.41 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	4.79
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0271 mg/ml ; 0.0000707 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00162 mg/ml ; 0.00000423 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.52
Solubility :	0.000115 mg/ml ; 0.000000301 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

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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