Alternatived Products of [ 882847-13-4 ]
Product Details of [ 882847-13-4 ]
CAS No. : | 882847-13-4 |
MDL No. : | MFCD07781255 |
Formula : |
C20H39NO10
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | FTTYOIHYERRXQB-UHFFFAOYSA-N |
M.W : |
453.52
|
Pubchem ID : | 2756002 |
Synonyms : |
|
Chemical Name : | Boc-21-amino-4,7,10,13,16,19-hexaoxaheneicosanoic acid |
Calculated chemistry of [ 882847-13-4 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
31 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.9 |
Num. rotatable bonds : |
24 |
Num. H-bond acceptors : |
10.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
111.05 |
TPSA : |
131.01 ?2 |
Pharmacokinetics
GI absorption : |
High |
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) : |
-9.39 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.88 |
Log Po/w (XLOGP3) : |
-0.46 |
Log Po/w (WLOGP) : |
1.09 |
Log Po/w (MLOGP) : |
-1.03 |
Log Po/w (SILICOS-IT) : |
2.63 |
Consensus Log Po/w : |
1.42 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-0.78 |
Solubility : |
75.6 mg/ml ; 0.167 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-1.83 |
Solubility : |
6.78 mg/ml ; 0.015 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-4.19 |
Solubility : |
0.0295 mg/ml ; 0.000065 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.18 |
Safety of [ 882847-13-4 ]