4-Phenoxyphenylacetic Acid

Introduction

CAS No. :	6328-74-1	MDL No. :	MFCD00079779
Formula :	C14H12O3	Boiling Point :	No data available
Linear Structure Formula :	C6H5CH2CO2OC6H5	InChI Key :	VARVNFDGRLLTCI-UHFFFAOYSA-N
M.W :	228.24	Pubchem ID :	239077
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.5
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.0928 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0547 mg/ml ; 0.00024 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.00827 mg/ml ; 0.0000362 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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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