4-Amino-N-(pyrimidin-2-yl)benzenesulfonamide, sodium salt

Introduction

CAS No. :	547-32-0	MDL No. :	MFCD00067333
Formula :	C10H9N4NaO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLDCNMJPBBKAHH-UHFFFAOYSA-N
M.W :	272.26	Pubchem ID :	15899898
Synonyms :	Sulfadiazin-natrium;Sulfadiazine sodium	Chemical Name :	4-Amino-N-(pyrimidin-2-yl)benzenesulfonamide, sodium salt

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.55
TPSA :	106.35 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) :	-8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.61
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	-1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	4.61 mg/ml ; 0.0169 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	5.56 mg/ml ; 0.0204 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.044 mg/ml ; 0.000161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.36

Signal Word:	Danger	Class:	9
Precautionary Statements:	P280-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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