Alternatived Products of [ 2595-05-3 ]
Product Details of [ 2595-05-3 ]
CAS No. : | 2595-05-3 |
MDL No. : | MFCD00135634 |
Formula : |
C12H20O6
|
Boiling Point : |
No data available |
Linear Structure Formula : | (CH3)2CO2CH2CHCHOCH(OH)C2H2O2C(CH3)2 |
InChI Key : | KEJGAYKWRDILTF-VVULQXIFSA-N |
M.W : |
260.28
|
Pubchem ID : | 7157054 |
Synonyms : |
|
Chemical Name : | 1,2:5,6-Di-o-isopropylidene-alpha-D-allofuranose |
Calculated chemistry of [ 2595-05-3 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
18 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
1.0 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
60.12 |
TPSA : |
66.38 ?2 |
Pharmacokinetics
GI absorption : |
High |
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) : |
-7.9 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.66 |
Log Po/w (XLOGP3) : |
-0.02 |
Log Po/w (WLOGP) : |
0.38 |
Log Po/w (MLOGP) : |
-0.06 |
Log Po/w (SILICOS-IT) : |
0.65 |
Consensus Log Po/w : |
0.72 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.38 |
Solubility : |
11.0 mg/ml ; 0.0422 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-0.92 |
Solubility : |
31.0 mg/ml ; 0.119 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-0.6 |
Solubility : |
66.0 mg/ml ; 0.254 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
4.57 |