2-(2-Fluoro-[1,1'-biphenyl]-4-yl)propanoic acid

Introduction

CAS No. :	5104-49-4	MDL No. :
Formula :	C15H13FO2	Boiling Point :	-
Linear Structure Formula :	C6H5C6H3FCHCH3CO2H	InChI Key :	-
M.W :	244.26	Pubchem ID :	-
Synonyms :	dl-Flurbiprofen;Ansaid;Flurbiprofen, Ansaid, Froben, Cebutid, Antadys;(±)-Flurbiprofen	Chemical Name :	2-(2-Fluoro-[1,1'-biphenyl]-4-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.19
TPSA :	37.3 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) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	4.16
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0131 mg/ml ; 0.0000536 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.65
Solubility :	0.00545 mg/ml ; 0.0000223 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00239 mg/ml ; 0.00000979 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.45

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P264-P270-P280-P301+P310+P330-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H361	Packing Group:	Ⅲ
GHS Pictogram:

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