2-(4-Fluorophenyl)-2-oxoacetic acid

Introduction

CAS No. :	2251-76-5	MDL No. :	MFCD02250293
Formula :	C8H5FO3	Boiling Point :	-
Linear Structure Formula :	HO2CC(O)C6H4F	InChI Key :	YRGDGXWJSRZRAS-UHFFFAOYSA-N
M.W :	168.12	Pubchem ID :	579440
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.37
TPSA :	54.37 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.6 mg/ml ; 0.00952 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.12 mg/ml ; 0.00665 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	1.71 mg/ml ; 0.0102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

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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