5'-Uridylic acid disodium salt xhydrate

Introduction

CAS No. :	681435-27-8	MDL No. :	MFCD00149422
Formula :	C9H13N2O9PNa2.xH2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DXOORDQZBSXBBP-LLWADOMFSA-L
M.W :	386.16 (monohydrous basis)	Pubchem ID :	86346457
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	65.16
TPSA :	196.01 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) :	-11.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-19.3
Log Po/w (XLOGP3) :	-4.1
Log Po/w (WLOGP) :	-2.25
Log Po/w (MLOGP) :	-3.76
Log Po/w (SILICOS-IT) :	-2.52
Consensus Log Po/w :	-6.38

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.43
Solubility :	1030.0 mg/ml ; 2.68 mol/l
Class :	Highly soluble
Log S (Ali) :	0.59
Solubility :	1490.0 mg/ml ; 3.87 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.59
Solubility :	15000.0 mg/ml ; 38.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.38

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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