Sodium ((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)

Introduction

CAS No. :	27821-45-0	MDL No. :	MFCD00084679
Formula :	C9H12N2Na2O12P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	448.12	Pubchem ID :	-
Synonyms :	UDP disodium salt	Chemical Name :	Sodium ((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl hydrogen diphosphate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	6
Num. H-bond acceptors :	12.0
Num. H-bond donors :	4.0
Molar Refractivity :	73.03
TPSA :	243.12 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) :	-12.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-41.2
Log Po/w (XLOGP3) :	-4.72
Log Po/w (WLOGP) :	-2.07
Log Po/w (MLOGP) :	-4.52
Log Po/w (SILICOS-IT) :	-3.58
Consensus Log Po/w :	-11.22

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.59
Solubility :	1730.0 mg/ml ; 3.86 mol/l
Class :	Highly soluble
Log S (Ali) :	0.24
Solubility :	781.0 mg/ml ; 1.74 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.46
Solubility :	131000.0 mg/ml ; 292.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.54

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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