1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoropyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	3094-09-5	MDL No. :	MFCD00866530
Formula :	C9H11FN2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	246.19	Pubchem ID :	-
Synonyms :	5'-DFUR;5-Fluoro-5'-deoxyuridine;5'-Deoxy-5-fluorouridine.;doxyfluridine;Flutron;Furtulon;5-DFUR;AMC 0101;Ro 21-9738	Chemical Name :	1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoropyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
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) :	-9.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	-1.89
Log Po/w (WLOGP) :	-1.59
Log Po/w (MLOGP) :	-1.44
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	-0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	105.0 mg/ml ; 0.426 mol/l
Class :	Very soluble
Log S (Ali) :	0.21
Solubility :	403.0 mg/ml ; 1.64 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.09
Solubility :	199.0 mg/ml ; 0.809 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.81

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

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