4-(4-Fluorophenoxy)benzoic acid

Introduction

CAS No. :	129623-61-6	MDL No. :	MFCD01631892
Formula :	C13H9FO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YYKALFXKRWCSLY-UHFFFAOYSA-N
M.W :	232.21	Pubchem ID :	5005163
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.88
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0172 mg/ml ; 0.0000741 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.69
Solubility :	0.00475 mg/ml ; 0.0000204 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.0112 mg/ml ; 0.0000484 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.63

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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