2',4'-Difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid

Introduction

CAS No. :	22494-42-4	MDL No. :	MFCD00057834
Formula :	C13H8F2O3	Boiling Point :	-
Linear Structure Formula :	HO2CC6H3(OH)C6H3F2	InChI Key :	HUPFGZXOMWLGNK-UHFFFAOYSA-N
M.W :	250.20	Pubchem ID :	3059
Synonyms :	MK-647;5-(2,4-Difluorophenyl)salicylic Acid;Dflunisal;Fluodonil;Fluniget;Flovacil;Dolobis;Dolobid	Chemical Name :	2',4'-Difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.78
TPSA :	57.53 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) :	-4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00706 mg/ml ; 0.0000282 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00108 mg/ml ; 0.0000043 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0132 mg/ml ; 0.0000528 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	Packing Group:	N/A
GHS Pictogram:

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