Alternatived Products of [ 25456-86-4 ]
Product Details of [ 25456-86-4 ]
CAS No. : | 25456-86-4 |
MDL No. : | MFCD00190755 |
Formula : |
C8H16N2O3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | VLLGKVRQXXHELH-YFKPBYRVSA-N |
M.W : |
188.22
|
Pubchem ID : | 6995006 |
Synonyms : |
|
Calculated chemistry of [ 25456-86-4 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
13 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.75 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
47.51 |
TPSA : |
95.41 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-8.11 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.19 |
Log Po/w (XLOGP3) : |
-0.93 |
Log Po/w (WLOGP) : |
-0.47 |
Log Po/w (MLOGP) : |
-0.3 |
Log Po/w (SILICOS-IT) : |
-0.47 |
Consensus Log Po/w : |
-0.2 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-0.09 |
Solubility : |
153.0 mg/ml ; 0.811 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-0.59 |
Solubility : |
48.4 mg/ml ; 0.257 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-0.47 |
Solubility : |
64.4 mg/ml ; 0.342 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.36 |
Categories