Alternatived Products of [ 22830-45-1 ]
Product Details of [ 22830-45-1 ]
CAS No. : | 22830-45-1 |
MDL No. : | MFCD00150872 |
Formula : |
C12H24FeO15
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
464.16
|
Pubchem ID : | - |
Synonyms : |
|
Calculated chemistry of [ 22830-45-1 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
28 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.83 |
Num. rotatable bonds : |
10 |
Num. H-bond acceptors : |
15.0 |
Num. H-bond donors : |
11.0 |
Molar Refractivity : |
76.24 |
TPSA : |
291.79 ?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) : |
-14.25 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-49.43 |
Log Po/w (XLOGP3) : |
-7.21 |
Log Po/w (WLOGP) : |
-9.72 |
Log Po/w (MLOGP) : |
-6.4 |
Log Po/w (SILICOS-IT) : |
-2.26 |
Consensus Log Po/w : |
-15.0 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
4.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
2.48 |
Solubility : |
142000.0 mg/ml ; 305.0 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
1.8 |
Solubility : |
29500.0 mg/ml ; 63.5 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
3.02 |
Solubility : |
483000.0 mg/ml ; 1040.0 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.7 |