Alternatived Products of [ 428518-31-4 ]
Product Details of [ 428518-31-4 ]
CAS No. : | 428518-31-4 |
MDL No. : | MFCD13194686 |
Formula : |
C6H9NO3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | FJRTVLWHONLTLA-BYPYZUCNSA-N |
M.W : | 143.14 |
Pubchem ID : | 40787012 |
Synonyms : |
|
Calculated chemistry of [ 428518-31-4 ]
Physicochemical Properties
Num. heavy atoms : |
10 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.67 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
37.04 |
TPSA : |
55.4 Ų |
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) : |
-7.81 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.24 |
Log Po/w (XLOGP3) : |
-0.89 |
Log Po/w (WLOGP) : |
-1.09 |
Log Po/w (MLOGP) : |
-0.55 |
Log Po/w (SILICOS-IT) : |
0.34 |
Consensus Log Po/w : |
-0.19 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-0.03 |
Solubility : |
132.0 mg/ml ; 0.923 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
0.21 |
Solubility : |
232.0 mg/ml ; 1.62 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
-0.75 |
Solubility : |
25.4 mg/ml ; 0.177 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.98 |
Safety of [ 428518-31-4 ]