((2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl

Introduction

CAS No. :	28053-08-9	MDL No. :
Formula :	C15H22N2Na2O17P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	610.27	Pubchem ID :	-
Synonyms :	UDP-D-Glucose disodium salt;UDPG;UYD77NZ2JQ;Uridine 5'-diphosphoglucose disodium;Disodium UDP-glucose;28053-08-9;Uridine(5')disodiodiphospho(1)-alpha-D-glucose;UDP-α-D-Glucose sodium salt;UDP-Glc;Uridine 5'-diphosphoglucose disodium salt	Chemical Name :	((2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl ((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)diphosphate sodium

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.73
Num. rotatable bonds :	9
Num. H-bond acceptors :	17.0
Num. H-bond donors :	7.0
Molar Refractivity :	105.41
TPSA :	322.27 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-14.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-25.45
Log Po/w (XLOGP3) :	-6.32
Log Po/w (WLOGP) :	-4.24
Log Po/w (MLOGP) :	-5.69
Log Po/w (SILICOS-IT) :	-5.81
Consensus Log Po/w :	-9.5

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	5.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	0.84
Solubility :	4170.0 mg/ml ; 6.84 mol/l
Class :	Highly soluble
Log S (Ali) :	0.24
Solubility :	1060.0 mg/ml ; 1.74 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	4.25
Solubility :	10700000.0 mg/ml ; 17600.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.95

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

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