Alternatived Products of [ 52730-14-0 ]
Product Details of [ 52730-14-0 ]
CAS No. : | 52730-14-0 |
MDL No. : | MFCD31814462 |
Formula : |
C21H26O10
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | OBNBHYQEYRONSE-IFLJBQAJSA-N |
M.W : |
438.43
|
Pubchem ID : | 54141638 |
Synonyms : |
|
Calculated chemistry of [ 52730-14-0 ]
Physicochemical Properties
Num. heavy atoms : |
31 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.52 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
10.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
104.5 |
TPSA : |
123.66 Ų |
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 : |
Yes |
Log Kp (skin permeation) : |
-7.01 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.68 |
Log Po/w (XLOGP3) : |
2.77 |
Log Po/w (WLOGP) : |
1.46 |
Log Po/w (MLOGP) : |
1.02 |
Log Po/w (SILICOS-IT) : |
1.72 |
Consensus Log Po/w : |
2.13 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.72 |
Solubility : |
0.0834 mg/ml ; 0.00019 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-5.02 |
Solubility : |
0.00416 mg/ml ; 0.0000095 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-3.1 |
Solubility : |
0.349 mg/ml ; 0.000796 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.84 |