Alternatived Products of [ 1558079-49-4 ]
Product Details of [ 1558079-49-4 ]
CAS No. : | 1558079-49-4 |
MDL No. : | N/A |
Formula : |
C54H48ClN2O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
824.42
|
Pubchem ID : | - |
Synonyms : |
|
Calculated chemistry of [ 1558079-49-4 ]
Physicochemical Properties
Num. heavy atoms : |
61 |
Num. arom. heavy atoms : |
32 |
Fraction Csp3 : |
0.2 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
257.77 |
TPSA : |
80.85 Ų |
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) : |
-2.76 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.71 |
Log Po/w (XLOGP3) : |
12.07 |
Log Po/w (WLOGP) : |
11.94 |
Log Po/w (MLOGP) : |
7.82 |
Log Po/w (SILICOS-IT) : |
11.48 |
Consensus Log Po/w : |
9.2 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
3.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-12.35 |
Solubility : |
0.0000000004 mg/ml ; 0.0 mol/l |
Class : |
Insoluble |
Log S (Ali) : |
-13.77 |
Solubility : |
0.0 mg/ml ; 0.0 mol/l |
Class : |
Insoluble |
Log S (SILICOS-IT) : |
-16.62 |
Solubility : |
0.0 mg/ml ; 2.39e-17 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
6.33 |
Safety of [ 1558079-49-4 ]