Alternatived Products of [ 1279869-26-9 ]
Product Details of [ 1279869-26-9 ]
CAS No. : | 1279869-26-9 |
MDL No. : | MFCD31619104 |
Formula : |
C7H4FN3O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | DULSSLFCOUQDNP-UHFFFAOYSA-N |
M.W : |
181.12
|
Pubchem ID : | 132472402 |
Synonyms : |
|
Calculated chemistry of [ 1279869-26-9 ]
Physicochemical Properties
Num. heavy atoms : |
13 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
44.87 |
TPSA : |
74.5 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) : |
-6.35 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.67 |
Log Po/w (XLOGP3) : |
1.48 |
Log Po/w (WLOGP) : |
2.03 |
Log Po/w (MLOGP) : |
1.28 |
Log Po/w (SILICOS-IT) : |
0.26 |
Consensus Log Po/w : |
1.14 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.34 |
Solubility : |
0.825 mg/ml ; 0.00455 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.65 |
Solubility : |
0.404 mg/ml ; 0.00223 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.57 |
Solubility : |
0.488 mg/ml ; 0.00269 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.08 |
Safety of [ 1279869-26-9 ]