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[ CAS No. 13235-36-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13235-36-4
Chemical Structure| 13235-36-4
Structure of 13235-36-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13235-36-4 ]

CAS No. :13235-36-4 MDL No. :MFCD00150027
Formula : C10H20N2Na4O12 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 452.23 Pubchem ID :-
Synonyms :
Chemical Name :Tetrasodium Ethylenediaminetetraacetate Tetrahydrate

Calculated chemistry of [ 13235-36-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 11
Num. H-bond acceptors : 14.0
Num. H-bond donors : 4.0
Molar Refractivity : 67.49
TPSA : 203.92 ?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) : -14.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : -52.2
Log Po/w (XLOGP3) : -7.78
Log Po/w (WLOGP) : -7.67
Log Po/w (MLOGP) : -4.8
Log Po/w (SILICOS-IT) : -2.44
Consensus Log Po/w : -14.98

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 2.98
Solubility : 435000.0 mg/ml ; 963.0 mol/l
Class : Highly soluble
Log S (Ali) : 4.24
Solubility : 7860000.0 mg/ml ; 17400.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.53
Solubility : 15300.0 mg/ml ; 33.9 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.57

Safety of [ 13235-36-4 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P260-P264-P270-P271-P280-P301+P312+P330-P304+P340+P312-P305+P351+P338+P310-P314-P501 UN#:N/A
Hazard Statements:H302+H332-H318-H373 Packing Group:N/A
GHS Pictogram:
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