2-(4-Benzoylphenoxy)acetic acid

Introduction

CAS No. :	6322-83-4	MDL No. :	MFCD02725448
Formula :	C15H12O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FQPOVZIKEBLFNG-UHFFFAOYSA-N
M.W :	256.25	Pubchem ID :	80609
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.39
TPSA :	63.6 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.143 mg/ml ; 0.000556 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0551 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.0105 mg/ml ; 0.0000411 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.85

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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