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[ CAS No. 135459-87-9 ] {[proInfo.proName]}

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Chemical Structure| 135459-87-9
Chemical Structure| 135459-87-9
Structure of 135459-87-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 135459-87-9 ]

CAS No. :135459-87-9 MDL No. :MFCD09038742
Formula : C12H6N2O8SSr2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 513.49 Pubchem ID :-
Synonyms :
Distrontium Renelate; S12911
Chemical Name :2,2'-((5-Carboxy-4-(carboxymethyl)-3-cyanothiophen-2-yl)azanediyl)diacetic acid, distrontium salt

Calculated chemistry of [ 135459-87-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 8
Num. H-bond acceptors : 9.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.13
TPSA : 215.79 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.29
Log Po/w (WLOGP) : -5.42
Log Po/w (MLOGP) : -1.36
Log Po/w (SILICOS-IT) : 0.14
Consensus Log Po/w : -1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.766 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -4.38
Solubility : 0.0212 mg/ml ; 0.0000413 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : 0.23
Solubility : 882.0 mg/ml ; 1.72 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.19

Safety of [ 135459-87-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302+H312+H332 Packing Group:
GHS Pictogram:
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