2-(5-Fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid

Introduction

CAS No. :	56059-30-4	MDL No. :	MFCD00832183
Formula :	C6H5FN2O4	Boiling Point :	-
Linear Structure Formula :	C4N2O2H2FCH2COOH	InChI Key :	CPMUSDZOVZYEJJ-UHFFFAOYSA-N
M.W :	188.11	Pubchem ID :	1378560
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.12
TPSA :	92.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	-1.01
Log Po/w (WLOGP) :	-0.82
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	-0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.58
Solubility :	49.5 mg/ml ; 0.263 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	68.5 mg/ml ; 0.364 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	37.4 mg/ml ; 0.199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine