Alternatived Products of [ 86776-54-7 ]
Product Details of [ 86776-54-7 ]
CAS No. : | 86776-54-7 |
MDL No. : | MFCD17019212 |
Formula : |
C21H22FNO2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | BJTUQNRKEMWBHS-UHFFFAOYSA-N |
M.W : |
339.40
|
Pubchem ID : | 14993611 |
Synonyms : |
|
Calculated chemistry of [ 86776-54-7 ]
Physicochemical Properties
Num. heavy atoms : |
25 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.33 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
96.32 |
TPSA : |
50.09 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-3.64 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.18 |
Log Po/w (XLOGP3) : |
6.66 |
Log Po/w (WLOGP) : |
5.85 |
Log Po/w (MLOGP) : |
4.77 |
Log Po/w (SILICOS-IT) : |
6.18 |
Consensus Log Po/w : |
5.53 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.9 |
Solubility : |
0.000426 mg/ml ; 0.00000126 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-7.51 |
Solubility : |
0.0000104 mg/ml ; 0.0000000306 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-7.75 |
Solubility : |
0.00000601 mg/ml ; 0.0000000177 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.76 |