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[ CAS No. 987-78-0 ] {[proInfo.proName]}

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Chemical Structure| 987-78-0
Chemical Structure| 987-78-0
Structure of 987-78-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 987-78-0 ]

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

Calculated chemistry of [ 987-78-0 ]      Expand+

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 ?2

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

Safety of [ 987-78-0 ]

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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