2-(4-Aminophenoxy)-2-methylpropanoic acid

Introduction

CAS No. :	117011-70-8	MDL No. :	MFCD00084883
Formula :	C10H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTARICLTMYASES-UHFFFAOYSA-N
M.W :	195.22	Pubchem ID :	2774958
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.57
TPSA :	72.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	1.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.12 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	0.81 mg/ml ; 0.00415 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	2.05 mg/ml ; 0.0105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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