4-((1-Methylpiperidin-4-yl)oxy)aniline

Introduction

CAS No. :	358789-72-7	MDL No. :	MFCD04970985
Formula :	C12H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CIVRCZPEYZHQDI-UHFFFAOYSA-N
M.W :	206.28	Pubchem ID :	16765164
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.07
TPSA :	38.49 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.4
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) :	-2.42
Solubility :	0.79 mg/ml ; 0.00383 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.22 mg/ml ; 0.00592 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.445 mg/ml ; 0.00216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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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