N-(4-Phenoxyphenyl)acetamide

Introduction

CAS No. :	6312-87-4	MDL No. :	MFCD00442086
Formula :	C14H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JIHOMPVYRSEHKW-UHFFFAOYSA-N
M.W :	227.26	Pubchem ID :	80579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.27
TPSA :	38.33 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 :	No
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0754 mg/ml ; 0.000332 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0565 mg/ml ; 0.000249 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00203 mg/ml ; 0.00000891 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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