Alternatived Products of [ 154102-21-3 ]
Product Details of [ 154102-21-3 ]
CAS No. : | 154102-21-3 |
MDL No. : | MFCD26961137 |
Formula : |
C44H58O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | KTIVHFRVDVVCHK-BAFIUCHISA-N |
M.W : |
650.93
|
Pubchem ID : | 57719999 |
Synonyms : |
|
Calculated chemistry of [ 154102-21-3 ]
Physicochemical Properties
Num. heavy atoms : |
48 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.55 |
Num. rotatable bonds : |
18 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
199.66 |
TPSA : |
52.6 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) : |
0.21 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
7.31 |
Log Po/w (XLOGP3) : |
14.76 |
Log Po/w (WLOGP) : |
11.83 |
Log Po/w (MLOGP) : |
8.06 |
Log Po/w (SILICOS-IT) : |
11.38 |
Consensus Log Po/w : |
10.67 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
3.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-12.26 |
Solubility : |
0.0000000004 mg/ml ; 0.0 mol/l |
Class : |
Insoluble |
Log S (Ali) : |
-15.97 |
Solubility : |
0.0 mg/ml ; 1.07e-16 mol/l |
Class : |
Insoluble |
Log S (SILICOS-IT) : |
-13.31 |
Solubility : |
0.0 mg/ml ; 0.0 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
6.31 |
Safety of [ 154102-21-3 ]