Sodium ((4-aminophenyl)sulfonyl)(6-methoxypyrimidin-4-yl)amide

Introduction

CAS No. :	38006-08-5	MDL No. :	MFCD01750263
Formula :	C11H11N4NaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IZJAOWYNDLDRKM-UHFFFAOYSA-N
M.W :	302.29	Pubchem ID :	656643
Synonyms :		Chemical Name :	Sodium ((4-aminophenyl)sulfonyl)(6-methoxypyrimidin-4-yl)amide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.62
TPSA :	103.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.75
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	-0.24
Consensus Log Po/w :	-1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	1.28 mg/ml ; 0.00424 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.925 mg/ml ; 0.00306 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0369 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.65

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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