(2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3,4-diyl

Introduction

CAS No. :	4105-38-8	MDL No. :	MFCD00023795
Formula :	C15H18N2O9	Boiling Point :	-
Linear Structure Formula :	C4H3N2O2C4H4(OOCCH3)2(CH2OOCCH3)O	InChI Key :	AUFUWRKPQLGTGF-FMKGYKFTSA-N
M.W :	370.31	Pubchem ID :	20058
Synonyms :	2',3',5'-Tri-O-acetyluridine;Tri-O-acetyl uridine;Xuriden;Vistonuridine;Vistogard;Triacetyluridine;RG2133;PN401;2',3',5'-Triacetyluridine	Chemical Name :	(2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3,4-diyl diacetate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.48
TPSA :	142.99 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	-0.48
Log Po/w (WLOGP) :	-1.46
Log Po/w (MLOGP) :	-0.69
Log Po/w (SILICOS-IT) :	-0.07
Consensus Log Po/w :	-0.25

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	12.4 mg/ml ; 0.0334 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	3.26 mg/ml ; 0.00879 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	26.2 mg/ml ; 0.0708 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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