5-Fluoropyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	51-21-8	MDL No. :	MFCD00006018
Formula :	C4H3FN2O2	Boiling Point :	-
Linear Structure Formula :	C4FHO2(NH)2	InChI Key :	GHASVSINZRGABV-UHFFFAOYSA-N
M.W :	130.08	Pubchem ID :	3385
Synonyms :	5-FU;NSC 19893;Trade name: Adrucil and many others.;U-8953;Ro 2-9757;Fluorouracil	Chemical Name :	5-Fluoropyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.64
TPSA :	65.72 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) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	-0.89
Log Po/w (WLOGP) :	-0.38
Log Po/w (MLOGP) :	-0.73
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	0.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.58
Solubility :	34.3 mg/ml ; 0.264 mol/l
Class :	Very soluble
Log S (Ali) :	-0.01
Solubility :	128.0 mg/ml ; 0.982 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	2.54 mg/ml ; 0.0195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

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-H351	Packing Group:	Ⅲ
GHS Pictogram:

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