N-(2-Phenoxyphenyl)methanesulfonamide

Introduction

CAS No. :	51765-51-6	MDL No. :	MFCD03389778
Formula :	C13H13NO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WSFHNGGYRUTXFN-UHFFFAOYSA-N
M.W :	263.31	Pubchem ID :	103958
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.23
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0941 mg/ml ; 0.000357 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0452 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.02
Solubility :	0.00251 mg/ml ; 0.00000953 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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