N-Mesityl-4-methoxybenzenesulfonamide

Introduction

CAS No. :	349085-82-1	MDL No. :	MFCD02007969
Formula :	C16H19NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQUAFMNPXPXOJE-UHFFFAOYSA-N
M.W :	305.39	Pubchem ID :	743974
Synonyms :	GSK 137647	Chemical Name :	N-Mesityl-4-methoxybenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.95
TPSA :	63.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	4.31
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0241 mg/ml ; 0.0000788 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.53
Solubility :	0.00895 mg/ml ; 0.0000293 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.17
Solubility :	0.000208 mg/ml ; 0.000000681 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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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