2-(4-Acetamidophenoxy)acetic acid

Introduction

CAS No. :	39149-13-8	MDL No. :	MFCD01242445
Formula :	C10H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYJCGBYEVXKOST-UHFFFAOYSA-N
M.W :	209.20	Pubchem ID :	101437
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.83
TPSA :	75.63 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	8.22 mg/ml ; 0.0393 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	4.82 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.02 mg/ml ; 0.00489 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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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