2-Methoxy-4-((1-methylpiperidin-4-yl)oxy)aniline

Introduction

CAS No. :	761440-71-5	MDL No. :	MFCD19175279
Formula :	C13H20N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XTWVCSNXEQMXKX-UHFFFAOYSA-N
M.W :	236.31	Pubchem ID :	55234169
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.56
TPSA :	47.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.754 mg/ml ; 0.00319 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.918 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.379 mg/ml ; 0.0016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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

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