Alternatived Products of [ 63096-02-6 ]
Product Details of [ 63096-02-6 ]
CAS No. : | 63096-02-6 |
MDL No. : | MFCD00076952 |
Formula : |
C12H23NO4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | QSEVMIMUBKMNOU-VIFPVBQESA-N |
M.W : |
245.32
|
Pubchem ID : | 10879384 |
Synonyms : |
|
Calculated chemistry of [ 63096-02-6 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
17 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.83 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
65.6 |
TPSA : |
64.63 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.21 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.19 |
Log Po/w (XLOGP3) : |
2.23 |
Log Po/w (WLOGP) : |
2.1 |
Log Po/w (MLOGP) : |
1.7 |
Log Po/w (SILICOS-IT) : |
1.47 |
Consensus Log Po/w : |
2.14 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.24 |
Solubility : |
1.42 mg/ml ; 0.00578 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.22 |
Solubility : |
0.147 mg/ml ; 0.000599 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.19 |
Solubility : |
1.58 mg/ml ; 0.00646 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.03 |