Alternatived Products of [ 212140-39-1 ]
Product Details of [ 212140-39-1 ]
CAS No. : | 212140-39-1 |
MDL No. : | MFCD00190887 |
Formula : |
C21H24N2O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | RAQBUPMYCNRBCQ-LJQANCHMSA-N |
M.W : |
368.43
|
Pubchem ID : | 67274319 |
Synonyms : |
|
Calculated chemistry of [ 212140-39-1 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
27 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.33 |
Num. rotatable bonds : |
10 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
102.3 |
TPSA : |
101.65 ?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) : |
-8.16 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.48 |
Log Po/w (XLOGP3) : |
0.54 |
Log Po/w (WLOGP) : |
3.11 |
Log Po/w (MLOGP) : |
-0.03 |
Log Po/w (SILICOS-IT) : |
2.89 |
Consensus Log Po/w : |
1.8 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.13 |
Solubility : |
2.71 mg/ml ; 0.00736 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.25 |
Solubility : |
2.09 mg/ml ; 0.00567 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-5.73 |
Solubility : |
0.000684 mg/ml ; 0.00000186 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.86 |
Safety of [ 212140-39-1 ]
Categories