4-(2-(2-Ethoxyethoxy)ethoxy)aniline

Introduction

CAS No. :	90688-48-5	MDL No. :	MFCD11652548
Formula :	C12H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPPAIDISWIOLFL-UHFFFAOYSA-N
M.W :	225.28	Pubchem ID :	43174404
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.54
TPSA :	53.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	7.61 mg/ml ; 0.0338 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	7.49 mg/ml ; 0.0333 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0473 mg/ml ; 0.00021 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.02

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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