5-Fluoro-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	50-91-9	MDL No. :	MFCD00006530
Formula :	C9H11FN2O5	Boiling Point :	-
Linear Structure Formula :	((CH2OH)CHCH(OH)CH2CH(NCONHCOCFCH)O)	InChI Key :	ODKNJVUHOIMIIZ-RRKCRQDMSA-N
M.W :	246.19	Pubchem ID :	5790
Synonyms :	5-Fluorouracil 2'-deoxyriboside;5-FDU;FUdR. WR138720.;FDUR;fluoruridine deoxyribose. FUDF. 5FUDR;fluorouridine deoxyribose;fluorodeoxyuridine;floxuridin;NSC 26740;5-FUDR;5-Fluorodeoxyuridine;FdUrd;NSC 27640	Chemical Name :	5-Fluoro-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	53.07
TPSA :	104.55 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) :	-8.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	-1.16
Log Po/w (WLOGP) :	-1.59
Log Po/w (MLOGP) :	-1.44
Log Po/w (SILICOS-IT) :	-0.07
Consensus Log Po/w :	-0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	42.3 mg/ml ; 0.172 mol/l
Class :	Very soluble
Log S (Ali) :	-0.54
Solubility :	70.5 mg/ml ; 0.286 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	113.0 mg/ml ; 0.457 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.61

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

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