Alternatived Products of [ 1256360-51-6 ]
Product Details of [ 1256360-51-6 ]
CAS No. : | 1256360-51-6 |
MDL No. : | MFCD18087732 |
Formula : |
C17H25BFNO3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | VSRFPDFCDOCPEQ-UHFFFAOYSA-N |
M.W : |
321.20
|
Pubchem ID : | 53217280 |
Synonyms : |
|
Calculated chemistry of [ 1256360-51-6 ]
Physicochemical Properties
Num. heavy atoms : |
23 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.65 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
92.85 |
TPSA : |
30.93 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.51 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
2.47 |
Log Po/w (WLOGP) : |
1.84 |
Log Po/w (MLOGP) : |
1.68 |
Log Po/w (SILICOS-IT) : |
2.6 |
Consensus Log Po/w : |
1.72 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.38 |
Solubility : |
0.133 mg/ml ; 0.000414 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.76 |
Solubility : |
0.553 mg/ml ; 0.00172 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.84 |
Solubility : |
0.00459 mg/ml ; 0.0000143 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
3.38 |
Safety of [ 1256360-51-6 ]