Sodium ((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl d

Introduction

CAS No. :	34393-59-4	MDL No. :	MFCD00065201
Formula :	C9H12N3Na3O11P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JENUKVZGXGULDX-LLWADOMFSA-K
M.W :	469.12	Pubchem ID :	23519589
Synonyms :	CDP	Chemical Name :	Sodium ((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl diphosphate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	6
Num. H-bond acceptors :	12.0
Num. H-bond donors :	3.0
Molar Refractivity :	73.07
TPSA :	252.0 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) :	-12.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-40.62
Log Po/w (XLOGP3) :	-4.52
Log Po/w (WLOGP) :	-1.33
Log Po/w (MLOGP) :	-3.77
Log Po/w (SILICOS-IT) :	-4.44
Consensus Log Po/w :	-10.94

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.34
Solubility :	1020.0 mg/ml ; 2.17 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.15
Solubility :	330.0 mg/ml ; 0.703 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	2.73
Solubility :	252000.0 mg/ml ; 537.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.61

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

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