Alternatived Products of [ 2308497-58-5 ]
Product Details of [ 2308497-58-5 ]
CAS No. : | 2308497-58-5 |
MDL No. : | MFCD32067903 |
Formula : |
C28H22F3N5O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | ZEOWTGPWHLSLOG-UHFFFAOYSA-N |
M.W : |
501.50
|
Pubchem ID : | 138454761 |
Synonyms : |
|
Calculated chemistry of [ 2308497-58-5 ]
Physicochemical Properties
Num. heavy atoms : |
37 |
Num. arom. heavy atoms : |
26 |
Fraction Csp3 : |
0.18 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
135.69 |
TPSA : |
75.6 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.32 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.47 |
Log Po/w (XLOGP3) : |
5.69 |
Log Po/w (WLOGP) : |
7.91 |
Log Po/w (MLOGP) : |
4.54 |
Log Po/w (SILICOS-IT) : |
6.14 |
Consensus Log Po/w : |
5.55 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-6.59 |
Solubility : |
0.000128 mg/ml ; 0.000000256 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.04 |
Solubility : |
0.0000454 mg/ml ; 0.0000000905 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-10.17 |
Solubility : |
0.0000000341 mg/ml ; 0.0000000001 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.38 |
Safety of [ 2308497-58-5 ]
Categories