Alternatived Products of [ 866149-85-1 ]
Product Details of [ 866149-85-1 ]
CAS No. : | 866149-85-1 |
MDL No. : | MFCD05668972 |
Formula : |
C10H6F3NO
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | HQVBJOCFJBLGMY-UHFFFAOYSA-N |
M.W : |
213.16
|
Pubchem ID : | 3458175 |
Synonyms : |
|
Calculated chemistry of [ 866149-85-1 ]
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
11 |
Fraction Csp3 : |
0.1 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
46.94 |
TPSA : |
26.03 Ų |
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) : |
-5.56 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.15 |
Log Po/w (XLOGP3) : |
2.88 |
Log Po/w (WLOGP) : |
4.51 |
Log Po/w (MLOGP) : |
2.06 |
Log Po/w (SILICOS-IT) : |
3.38 |
Consensus Log Po/w : |
3.0 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.39 |
Solubility : |
0.0875 mg/ml ; 0.000411 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.09 |
Solubility : |
0.175 mg/ml ; 0.00082 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.65 |
Solubility : |
0.00478 mg/ml ; 0.0000224 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.47 |
Safety of [ 866149-85-1 ]