5-Fluoro-1-(tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	17902-23-7	MDL No. :	MFCD00012351
Formula :	C8H9FN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WFWLQNSHRPWKFK-UHFFFAOYSA-N
M.W :	200.17	Pubchem ID :	5386
Synonyms :	FT 207;NSC 148958;Abbreviation: UFT.;Uracil Foreign brand name: Uftoral;Uracil and Tegafur;Uracil and Ftorafur;oral fluorouraciluracil;TS-1;Ftorafur;5-Fluoro-1-(tetrahydro-2-furfuryl)uracil	Chemical Name :	5-Fluoro-1-(tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.93
TPSA :	64.09 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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	13.8 mg/ml ; 0.0689 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	48.4 mg/ml ; 0.242 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	5.71 mg/ml ; 0.0285 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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