Alternatived Products of [ 7061-54-3 ]
Product Details of [ 7061-54-3 ]
CAS No. : | 7061-54-3 |
MDL No. : | MFCD00149438 |
Formula : |
C21H28O12
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
472.44
|
Pubchem ID : | - |
Synonyms : |
Floridzin dihydrate
|
Calculated chemistry of [ 7061-54-3 ]
Physicochemical Properties
Num. heavy atoms : |
33 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.38 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
12.0 |
Num. H-bond donors : |
9.0 |
Molar Refractivity : |
112.24 |
TPSA : |
195.6 Ų |
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) : |
-9.47 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.26 |
Log Po/w (XLOGP3) : |
-0.41 |
Log Po/w (WLOGP) : |
-0.33 |
Log Po/w (MLOGP) : |
-2.94 |
Log Po/w (SILICOS-IT) : |
0.13 |
Consensus Log Po/w : |
-0.46 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
3.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-2.32 |
Solubility : |
2.27 mg/ml ; 0.00481 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.23 |
Solubility : |
0.276 mg/ml ; 0.000584 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-1.66 |
Solubility : |
10.4 mg/ml ; 0.022 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
5.16 |