Alternatived Products of [ 886498-08-4 ]
Product Details of [ 886498-08-4 ]
CAS No. : | 886498-08-4 |
MDL No. : | MFCD04115894 |
Formula : |
C8H3F4NO
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | MFLGNKVMGUFLOV-UHFFFAOYSA-N |
M.W : |
205.11
|
Pubchem ID : | 5221095 |
Synonyms : |
|
Calculated chemistry of [ 886498-08-4 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
14 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.12 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
37.8 |
TPSA : |
33.02 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.48 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.02 |
Log Po/w (XLOGP3) : |
2.92 |
Log Po/w (WLOGP) : |
4.28 |
Log Po/w (MLOGP) : |
2.01 |
Log Po/w (SILICOS-IT) : |
2.81 |
Consensus Log Po/w : |
2.81 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.14 |
Solubility : |
0.15 mg/ml ; 0.00073 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.27 |
Solubility : |
0.109 mg/ml ; 0.000531 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.4 |
Solubility : |
0.0826 mg/ml ; 0.000403 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.79 |
Safety of [ 886498-08-4 ]