Alternatived Products of [ 498583-09-8 ]
Product Details of [ 498583-09-8 ]
CAS No. : | 498583-09-8 |
MDL No. : | MFCD00068195 |
Formula : |
C6H8F3NO2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | NXVKRKUGIINGHD-ONEGZZNKSA-N |
M.W : |
183.13
|
Pubchem ID : | 10899311 |
Synonyms : |
|
Calculated chemistry of [ 498583-09-8 ]
Physicochemical Properties
Num. heavy atoms : |
12 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.5 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
34.67 |
TPSA : |
52.32 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.36 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.9 |
Log Po/w (XLOGP3) : |
1.49 |
Log Po/w (WLOGP) : |
2.21 |
Log Po/w (MLOGP) : |
0.81 |
Log Po/w (SILICOS-IT) : |
0.88 |
Consensus Log Po/w : |
1.46 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.65 |
Solubility : |
4.1 mg/ml ; 0.0224 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-2.2 |
Solubility : |
1.17 mg/ml ; 0.00637 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-0.98 |
Solubility : |
19.2 mg/ml ; 0.105 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.1 |
Safety of [ 498583-09-8 ]