Alternatived Products of [ 1245807-94-6 ]
Product Details of [ 1245807-94-6 ]
CAS No. : | 1245807-94-6 |
MDL No. : | MFCD11109486 |
Formula : |
C8H10F3N3O5
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | DWNHEOATMIJKLV-UHFFFAOYSA-N |
M.W : |
285.18
|
Pubchem ID : | 46856489 |
Synonyms : |
|
Calculated chemistry of [ 1245807-94-6 ]
Physicochemical Properties
Num. heavy atoms : |
19 |
Num. arom. heavy atoms : |
5 |
Fraction Csp3 : |
0.5 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
11.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
51.75 |
TPSA : |
128.54 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-9.59 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.24 |
Log Po/w (XLOGP3) : |
-2.18 |
Log Po/w (WLOGP) : |
1.45 |
Log Po/w (MLOGP) : |
-0.56 |
Log Po/w (SILICOS-IT) : |
0.13 |
Consensus Log Po/w : |
0.01 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-0.1 |
Solubility : |
227.0 mg/ml ; 0.795 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
0.01 |
Solubility : |
293.0 mg/ml ; 1.03 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
-1.39 |
Solubility : |
11.7 mg/ml ; 0.0409 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.76 |
Safety of [ 1245807-94-6 ]