Alternatived Products of [ 784105-33-5 ]
Product Details of [ 784105-33-5 ]
CAS No. : | 784105-33-5 |
MDL No. : | MFCD21607085 |
Formula : |
C9H19NO5
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | XUQZKSCQPMNDEY-UHFFFAOYSA-N |
M.W : |
221.25
|
Pubchem ID : | 11608245 |
Synonyms : |
|
Chemical Name : | 3-(2-(2-(2-Aminoethoxy)ethoxy)ethoxy)propanoic acid |
Calculated chemistry of [ 784105-33-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.89 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
53.11 |
TPSA : |
91.01 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-10.45 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.82 |
Log Po/w (XLOGP3) : |
-3.94 |
Log Po/w (WLOGP) : |
-0.53 |
Log Po/w (MLOGP) : |
-1.1 |
Log Po/w (SILICOS-IT) : |
0.28 |
Consensus Log Po/w : |
-0.69 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
2.0 |
Solubility : |
21900.0 mg/ml ; 99.2 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
2.63 |
Solubility : |
93500.0 mg/ml ; 423.0 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
-1.36 |
Solubility : |
9.61 mg/ml ; 0.0435 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.61 |
Safety of [ 784105-33-5 ]