4-Methoxybenzenesulfonamide

Introduction

CAS No. :	1129-26-6	MDL No. :	MFCD00025392
Formula :	C7H9NO3S	Boiling Point :	-
Linear Structure Formula :	CH3O(C6H4)SO2NH2	InChI Key :	MSFQEZBRFPAFEX-UHFFFAOYSA-N
M.W :	187.22	Pubchem ID :	70789
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.93
TPSA :	77.77 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	5.46 mg/ml ; 0.0292 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	3.98 mg/ml ; 0.0213 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.51 mg/ml ; 0.00807 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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