Alternatived Products of [ 115436-72-1 ]
Product Details of [ 115436-72-1 ]
CAS No. : | 115436-72-1 |
MDL No. : | MFCD01706268 |
Formula : |
C7H10NNaO7P2
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
305.09
|
Pubchem ID : | - |
Synonyms : |
|
Chemical Name : | (1-Hydroxy-2-(pyridin-3-yl)ethane-1,1-diyl)bis(phosphonic acid) sodium salt |
Calculated chemistry of [ 115436-72-1 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
18 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.29 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
5.0 |
Molar Refractivity : |
57.18 |
TPSA : |
167.8 ?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) : |
-10.4 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-10.59 |
Log Po/w (XLOGP3) : |
-3.15 |
Log Po/w (WLOGP) : |
-0.37 |
Log Po/w (MLOGP) : |
-2.48 |
Log Po/w (SILICOS-IT) : |
-2.67 |
Consensus Log Po/w : |
-3.85 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
0.26 |
Solubility : |
562.0 mg/ml ; 1.84 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
0.19 |
Solubility : |
478.0 mg/ml ; 1.56 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
0.36 |
Solubility : |
708.0 mg/ml ; 2.31 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
3.09 |
Safety of [ 115436-72-1 ]
Signal Word: | Warning |
Class: | |
Precautionary Statements: | P280 |
UN#: | |
Hazard Statements: | H302+H312+H332 |
Packing Group: | |
GHS Pictogram: |
|