4-(2,6-Dimethylphenoxy)aniline

Introduction

CAS No. :	41280-55-1	MDL No. :	MFCD07754625
Formula :	C14H15NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BPXYBTUWCJUAJH-UHFFFAOYSA-N
M.W :	213.28	Pubchem ID :	7139198
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.29
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0346 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0254 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00179 mg/ml ; 0.00000838 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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