N-(2-(Cyclohexyloxy)-4-nitrophenyl)methanesulfonamide

Introduction

CAS No. :	123653-11-2	MDL No. :	MFCD00882995
Formula :	C13H18N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTDZCOWXCWUPEO-UHFFFAOYSA-N
M.W :	314.36	Pubchem ID :	4553
Synonyms :	N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide	Chemical Name :	N-(2-(Cyclohexyloxy)-4-nitrophenyl)methanesulfonamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.95
TPSA :	109.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	-0.52
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.108 mg/ml ; 0.000342 mol/l
Class :	Soluble
Log S (Ali) :	-4.81
Solubility :	0.00487 mg/ml ; 0.0000155 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.157 mg/ml ; 0.0005 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.03

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

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