(E)-4-(2-((4-Methoxyphenyl)sulfonamido)styryl)pyridine 1-oxide

Introduction

CAS No. :	173529-10-7	MDL No. :	MFCD00945108
Formula :	C20H18N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	382.43	Pubchem ID :	-
Synonyms :		Chemical Name :	(E)-4-(2-((4-Methoxyphenyl)sulfonamido)styryl)pyridine 1-oxide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.58
TPSA :	89.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0486 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (Ali) :	-4.04
Solubility :	0.0349 mg/ml ; 0.0000911 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.000617 mg/ml ; 0.00000161 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

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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