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[ CAS No. 5598-53-8 ] {[proInfo.proName]}

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Chemical Structure| 5598-53-8
Chemical Structure| 5598-53-8
Structure of 5598-53-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5598-53-8 ]

CAS No. :5598-53-8 MDL No. :MFCD00082327
Formula : C4H5NNa2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 177.07 Pubchem ID :-
Synonyms :
Disodium L-aspartate

Calculated chemistry of [ 5598-53-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.71
TPSA : 106.28 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) : -10.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : -15.25
Log Po/w (XLOGP3) : -3.89
Log Po/w (WLOGP) : -3.8
Log Po/w (MLOGP) : -3.59
Log Po/w (SILICOS-IT) : -1.49
Consensus Log Po/w : -5.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.71
Solubility : 9100.0 mg/ml ; 51.4 mol/l
Class : Highly soluble
Log S (Ali) : 2.25
Solubility : 31700.0 mg/ml ; 179.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.31
Solubility : 3630.0 mg/ml ; 20.5 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 5598-53-8 ]

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:
Same Skeleton Products
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