Alternatived Products of [ 286014-42-4 ]
Product Details of [ 286014-42-4 ]
CAS No. : | 286014-42-4 |
MDL No. : | MFCD04973311 |
Formula : |
C23H33BF4N2
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | KVWCCJYLKCSVME-UHFFFAOYSA-N |
M.W : |
424.33
|
Pubchem ID : | 16218105 |
Synonyms : |
|
Calculated chemistry of [ 286014-42-4 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
30 |
Num. arom. heavy atoms : |
5 |
Fraction Csp3 : |
0.87 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
113.08 |
TPSA : |
8.81 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-3.55 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
7.52 |
Log Po/w (WLOGP) : |
7.61 |
Log Po/w (MLOGP) : |
5.25 |
Log Po/w (SILICOS-IT) : |
3.42 |
Consensus Log Po/w : |
4.76 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-7.2 |
Solubility : |
0.0000268 mg/ml ; 0.0000000631 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.54 |
Solubility : |
0.0000122 mg/ml ; 0.0000000289 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-3.69 |
Solubility : |
0.087 mg/ml ; 0.000205 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
5.92 |
Safety of [ 286014-42-4 ]