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[ CAS No. 34369-07-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 34369-07-8
Chemical Structure| 34369-07-8
Structure of 34369-07-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34369-07-8 ]

CAS No. :34369-07-8 MDL No. :MFCD00150755
Formula : C10H16N5Na2O14P3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 569.16 Pubchem ID :-
Synonyms :
Adenosine 5'-triphosphate disodium salt hydrate;Adenosine disodium triphosphate hydrate;ATP disodium salt;34369-07-8;ATP disodium

Calculated chemistry of [ 34369-07-8 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 8
Num. H-bond acceptors : 17.0
Num. H-bond donors : 6.0
Molar Refractivity : 95.39
TPSA : 323.45 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) : -14.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : -42.26
Log Po/w (XLOGP3) : -6.19
Log Po/w (WLOGP) : -1.13
Log Po/w (MLOGP) : -6.32
Log Po/w (SILICOS-IT) : -5.68
Consensus Log Po/w : -12.32

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : 0.86
Solubility : 4150.0 mg/ml ; 7.3 mol/l
Class : Highly soluble
Log S (Ali) : 0.08
Solubility : 684.0 mg/ml ; 1.2 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 3.05
Solubility : 633000.0 mg/ml ; 1110.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.0

Safety of [ 34369-07-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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