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[ CAS No. 2068-80-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2068-80-6
Chemical Structure| 2068-80-6
Structure of 2068-80-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2068-80-6 ]

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Product Details of [ 2068-80-6 ]

CAS No. :2068-80-6 MDL No. :MFCD00044935
Formula : C8H12MgN2O8 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 288.49 Pubchem ID :-
Synonyms :
Chemical Name :H-Asp-OH.Mg

Calculated chemistry of [ 2068-80-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 6
Num. H-bond acceptors : 10.0
Num. H-bond donors : 4.0
Molar Refractivity : 51.3
TPSA : 206.9 ?2

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) : -13.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : -31.44
Log Po/w (XLOGP3) : -7.76
Log Po/w (WLOGP) : -4.92
Log Po/w (MLOGP) : -6.84
Log Po/w (SILICOS-IT) : -1.49
Consensus Log Po/w : -10.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 3.66
Solubility : 1310000.0 mg/ml ; 4530.0 mol/l
Class : Highly soluble
Log S (Ali) : 4.16
Solubility : 4140000.0 mg/ml ; 14300.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.31
Solubility : 5920.0 mg/ml ; 20.5 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.72

Safety of [ 2068-80-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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