N-(2,6-dimethylphenyl)-4-methylbenzenesulfonamide

Introduction

CAS No. :	4703-15-5	MDL No. :	MFCD00185176
Formula :	C15H17NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SEYRJIDJWCOIBS-UHFFFAOYSA-N
M.W :	275.37	Pubchem ID :	262999
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.45
TPSA :	54.55 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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	4.3
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0247 mg/ml ; 0.0000898 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.37
Solubility :	0.0117 mg/ml ; 0.0000426 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.05
Solubility :	0.000244 mg/ml ; 0.000000887 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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