1-((2R,4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dio

Introduction

CAS No. :	114248-23-6	MDL No. :	MFCD00871912
Formula :	C9H10F2N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIRDBEQIJQERSE-QPPQHZFASA-N
M.W :	264.18	Pubchem ID :	9871558
Synonyms :	dFdU;2',2'-Difluoro-2'-deoxyuridine	Chemical Name :	1-((2R,4R,5R)-3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	53.25
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) :	-8.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	-1.31
Log Po/w (WLOGP) :	-1.06
Log Po/w (MLOGP) :	-1.15
Log Po/w (SILICOS-IT) :	-0.07
Consensus Log Po/w :	-0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	45.1 mg/ml ; 0.171 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	108.0 mg/ml ; 0.41 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	65.8 mg/ml ; 0.249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.63

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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