2-(((((((2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)

Introduction

CAS No. :	987-78-0	MDL No. :	MFCD00868097
Formula :	C14H26N4O11P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	488.32	Pubchem ID :	-
Synonyms :	Citicoline;Cytidine diphosphate-choline;Cytidine 5-diphosphocholine;CDP-Choline	Chemical Name :	2-(((((((2R,3S,4R,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)-N,N,N-trimethylethanaminium

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	10
Num. H-bond acceptors :	12.0
Num. H-bond donors :	4.0
Molar Refractivity :	102.47
TPSA :	235.34 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) :	-12.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.07
Log Po/w (XLOGP3) :	-3.93
Log Po/w (WLOGP) :	-1.48
Log Po/w (MLOGP) :	-7.59
Log Po/w (SILICOS-IT) :	-4.06
Consensus Log Po/w :	-4.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.13
Solubility :	651.0 mg/ml ; 1.33 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.42
Solubility :	188.0 mg/ml ; 0.384 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.47
Solubility :	1450.0 mg/ml ; 2.98 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.23

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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