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[ CAS No. 36051-68-0 ] {[proInfo.proName]}

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Chemical Structure| 36051-68-0
Chemical Structure| 36051-68-0
Structure of 36051-68-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 36051-68-0 ]

CAS No. :36051-68-0 MDL No. :MFCD00078193
Formula : C9H14N3Na2O14P3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 527.12 Pubchem ID :-
Synonyms :
Cytidine triphosphate disodium;5'-CTP disodium;disodium salt;Cytidine 5′-triphosphate

Calculated chemistry of [ 36051-68-0 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 8
Num. H-bond acceptors : 15.0
Num. H-bond donors : 5.0
Molar Refractivity : 85.51
TPSA : 305.51 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) : -13.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : -27.02
Log Po/w (XLOGP3) : -5.61
Log Po/w (WLOGP) : -1.65
Log Po/w (MLOGP) : -4.83
Log Po/w (SILICOS-IT) : -5.46
Consensus Log Po/w : -8.91

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : 0.81
Solubility : 3410.0 mg/ml ; 6.47 mol/l
Class : Highly soluble
Log S (Ali) : -0.15
Solubility : 377.0 mg/ml ; 0.715 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 3.63
Solubility : 2230000.0 mg/ml ; 4230.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.87

Safety of [ 36051-68-0 ]

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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