Alternatived Products of [ 13588-95-9 ]
Product Details of [ 13588-95-9 ]
CAS No. : | 13588-95-9 |
MDL No. : | MFCD00038285 |
Formula : |
C11H22N2O3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | MDSUKZSLOATHMH-IUCAKERBSA-N |
M.W : |
230.30
|
Pubchem ID : | 6993116 |
Synonyms : |
|
Calculated chemistry of [ 13588-95-9 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
16 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.82 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
62.47 |
TPSA : |
92.42 ?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) : |
-9.16 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.56 |
Log Po/w (XLOGP3) : |
-2.05 |
Log Po/w (WLOGP) : |
0.59 |
Log Po/w (MLOGP) : |
0.61 |
Log Po/w (SILICOS-IT) : |
0.5 |
Consensus Log Po/w : |
0.24 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
0.49 |
Solubility : |
705.0 mg/ml ; 3.06 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
0.64 |
Solubility : |
994.0 mg/ml ; 4.32 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
-1.05 |
Solubility : |
20.5 mg/ml ; 0.0889 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.56 |