2,3-Dichloro-N-(3-methoxypyrazin-2-yl)benzenesulfonamide

Introduction

CAS No. :	566203-88-1	MDL No. :	MFCD31382158
Formula :	C11H9Cl2N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLSMVCMSUNISFK-UHFFFAOYSA-N
M.W :	334.18	Pubchem ID :	10308720
Synonyms :		Chemical Name :	2,3-Dichloro-N-(3-methoxypyrazin-2-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.66
TPSA :	89.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0587 mg/ml ; 0.000176 mol/l
Class :	Soluble
Log S (Ali) :	-4.17
Solubility :	0.0225 mg/ml ; 0.0000674 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.48
Solubility :	0.00111 mg/ml ; 0.00000333 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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