2-(4-((2,5-Difluorobenzyl)oxy)phenoxy)-5-ethoxyaniline

Introduction

CAS No. :	223104-29-8	MDL No. :	MFCD07772188
Formula :	C21H19F2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSUBLPUJDOWYDP-UHFFFAOYSA-N
M.W :	371.38	Pubchem ID :	644100
Synonyms :		Chemical Name :	2-(4-((2,5-Difluorobenzyl)oxy)phenoxy)-5-ethoxyaniline

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.56
TPSA :	53.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.96
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	6.01
Log Po/w (MLOGP) :	4.21
Log Po/w (SILICOS-IT) :	5.05
Consensus Log Po/w :	4.8

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.18
Solubility :	0.00246 mg/ml ; 0.00000662 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.63
Solubility :	0.000873 mg/ml ; 0.00000235 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.99
Solubility :	0.00000377 mg/ml ; 0.0000000101 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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