3491-12-1 4-[4-(4-aminophenoxy)phenoxy]aniline

Introduction

CAS No. :	3491-12-1	MDL No. :	MFCD00039153
Formula :	C18H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCRRFJIVUPSNTA-UHFFFAOYSA-N
M.W :	292.33	Pubchem ID :	19012
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.28
TPSA :	70.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0448 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0272 mg/ml ; 0.0000932 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.19
Solubility :	0.00019 mg/ml ; 0.00000065 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.96

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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