N-(4-(4-Aminophenoxy)phenyl)acetamide

Introduction

CAS No. :	2687-41-4	MDL No. :	MFCD01671299
Formula :	C14H14N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VOACWDOXELDOSJ-UHFFFAOYSA-N
M.W :	242.27	Pubchem ID :	17594
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.68
TPSA :	64.35 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.186 mg/ml ; 0.000767 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.087 mg/ml ; 0.000359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.69
Solubility :	0.00495 mg/ml ; 0.0000204 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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

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