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[ CAS No. 20398-34-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20398-34-9
Chemical Structure| 20398-34-9
Structure of 20398-34-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20398-34-9 ]

CAS No. :20398-34-9 MDL No. :MFCD00065987
Formula : C10H15N5O10P2.xNa Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : - Pubchem ID :-
Synonyms :
ADP sodium salt;Adenosine diphosphate sodium salt;ADP Sodium;Adenosine pyrophosphate sodium salt;Adenosine 5′-pyrophosphate sodium salt;Adenosine 5′-diphosphate sodium salt

Calculated chemistry of [ 20398-34-9 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 6
Num. H-bond acceptors : 13.0
Num. H-bond donors : 3.0
Molar Refractivity : 79.9
TPSA : 260.71 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) : -12.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : -57.11
Log Po/w (XLOGP3) : -4.62
Log Po/w (WLOGP) : -0.75
Log Po/w (MLOGP) : -4.15
Log Po/w (SILICOS-IT) : -4.63
Consensus Log Po/w : -14.25

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.19
Solubility : 759.0 mg/ml ; 1.54 mol/l
Class : Highly soluble
Log S (Ali) : -0.23
Solubility : 289.0 mg/ml ; 0.586 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 2.15
Solubility : 69000.0 mg/ml ; 140.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.63

Safety of [ 20398-34-9 ]

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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