Alternatived Products of [ 1988779-13-0 ]
Product Details of [ 1988779-13-0 ]
CAS No. : | 1988779-13-0 |
MDL No. : | MFCD18206323 |
Formula : |
C18H34N2O5
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | SECXLAHYOAZIGA-NJVJYBDUSA-N |
M.W : |
358.47
|
Pubchem ID : | 11256883 |
Synonyms : |
|
Calculated chemistry of [ 1988779-13-0 ]
Physicochemical Properties
Num. heavy atoms : |
25 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.89 |
Num. rotatable bonds : |
10 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
96.19 |
TPSA : |
110.88 Ų |
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) : |
-6.43 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.37 |
Log Po/w (XLOGP3) : |
2.9 |
Log Po/w (WLOGP) : |
1.81 |
Log Po/w (MLOGP) : |
1.22 |
Log Po/w (SILICOS-IT) : |
1.24 |
Consensus Log Po/w : |
2.11 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.23 |
Solubility : |
0.211 mg/ml ; 0.000589 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.89 |
Solubility : |
0.00463 mg/ml ; 0.0000129 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-2.08 |
Solubility : |
3.01 mg/ml ; 0.00839 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.62 |
Safety of [ 1988779-13-0 ]