Alternatived Products of [ 142-16-5 ]
Product Details of [ 142-16-5 ]
CAS No. : | 142-16-5 |
MDL No. : | MFCD00027250 |
Formula : |
C20H36O4
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | ROPXFXOUUANXRR-YPKPFQOOSA-N |
M.W : |
340.50
|
Pubchem ID : | 5365125 |
Synonyms : |
|
Calculated chemistry of [ 142-16-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
24 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.8 |
Num. rotatable bonds : |
16 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
100.35 |
TPSA : |
52.6 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-3.78 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.77 |
Log Po/w (XLOGP3) : |
6.47 |
Log Po/w (WLOGP) : |
5.06 |
Log Po/w (MLOGP) : |
4.01 |
Log Po/w (SILICOS-IT) : |
5.81 |
Consensus Log Po/w : |
5.22 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.97 |
Solubility : |
0.00364 mg/ml ; 0.0000107 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-7.37 |
Solubility : |
0.0000145 mg/ml ; 0.0000000427 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-5.01 |
Solubility : |
0.00334 mg/ml ; 0.00000979 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.29 |