Alternatived Products of [ 10022-13-6 ]
Product Details of [ 10022-13-6 ]
CAS No. : | 10022-13-6 |
MDL No. : | MFCD00080781 |
Formula : |
C22H23NO11
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | DUXJAHFLYZUOPT-ACMVSEJYSA-N |
M.W : |
477.42
|
Pubchem ID : | 2728904 |
Synonyms : |
|
Chemical Name : | 1,3,4,6-Tetra-O-acetyl-2-deoxy-2-phthalimido-β-D-glucopyranose |
Calculated chemistry of [ 10022-13-6 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
34 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.45 |
Num. rotatable bonds : |
10 |
Num. H-bond acceptors : |
11.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
113.32 |
TPSA : |
151.81 ?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 : |
Yes |
Log Kp (skin permeation) : |
-8.85 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.18 |
Log Po/w (XLOGP3) : |
0.51 |
Log Po/w (WLOGP) : |
-0.02 |
Log Po/w (MLOGP) : |
0.65 |
Log Po/w (SILICOS-IT) : |
0.69 |
Consensus Log Po/w : |
1.0 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.59 |
Solubility : |
1.22 mg/ml ; 0.00256 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.27 |
Solubility : |
0.257 mg/ml ; 0.000539 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.6 |
Solubility : |
1.21 mg/ml ; 0.00254 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.69 |
Safety of [ 10022-13-6 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302-H317 |
Packing Group: | N/A |
GHS Pictogram: |
|