123664-84-6|N-(5-Methoxy-2-phenoxyphenyl)methanesulfonamide

Introduction

CAS No. :	123664-84-6	MDL No. :	MFCD13152085
Formula :	C14H15NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HKQJXMJGWKDFTA-UHFFFAOYSA-N
M.W :	293.34	Pubchem ID :	10803650
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.72
TPSA :	73.01 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 :	Yes
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.093 mg/ml ; 0.000317 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0346 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.14
Solubility :	0.00213 mg/ml ; 0.00000726 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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