Alternatived Products of [ 1309793-47-2 ]
Product Details of [ 1309793-47-2 ]
CAS No. : | 1309793-47-2 |
MDL No. : | MFCD26792562 |
Formula : |
C15H16F2N2O3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | GUWOSEVHCSNYFK-UHFFFAOYSA-N |
M.W : |
310.30
|
Pubchem ID : | 59723793 |
Synonyms : |
CPSI-1306
|
Chemical Name : | 2-(3-(2,4-Difluorophenyl)-4,5-dihydroisoxazol-5-yl)-1-morpholinoethan-1-one |
Calculated chemistry of [ 1309793-47-2 ]
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.47 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
81.74 |
TPSA : |
51.13 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.4 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.31 |
Log Po/w (XLOGP3) : |
1.11 |
Log Po/w (WLOGP) : |
1.79 |
Log Po/w (MLOGP) : |
1.8 |
Log Po/w (SILICOS-IT) : |
3.49 |
Consensus Log Po/w : |
2.1 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.4 |
Solubility : |
1.23 mg/ml ; 0.00397 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-1.78 |
Solubility : |
5.19 mg/ml ; 0.0167 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-3.85 |
Solubility : |
0.0435 mg/ml ; 0.00014 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
3.49 |
Safety of [ 1309793-47-2 ]