3-(2-Methoxyethoxy)-4-methylaniline

Introduction

CAS No. :	1154942-83-2	MDL No. :	MFCD11934940
Formula :	C10H15NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GKZWBQUSFWDHJI-UHFFFAOYSA-N
M.W :	181.23	Pubchem ID :	22619992
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.0
TPSA :	44.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.07 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	1.95 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.143 mg/ml ; 0.000791 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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