4-Amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

Introduction

CAS No. :	122-11-2	MDL No. :	MFCD00057345
Formula :	C12H14N4O4S	Boiling Point :	-
Linear Structure Formula :	H2NC6H4SO2NHC4HN2(OCH3)2	InChI Key :	ZZORFUFYDOWNEF-UHFFFAOYSA-N
M.W :	310.33	Pubchem ID :	5323
Synonyms :	Sulphadimethoxine	Chemical Name :	4-Amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.53
TPSA :	124.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.406 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0425 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0291 mg/ml ; 0.0000938 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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