Alternatived Products of [ 1555492-59-5 ]
Product Details of [ 1555492-59-5 ]
CAS No. : | 1555492-59-5 |
MDL No. : | MFCD24498278 |
Formula : |
C6H11NO3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | URCBHRLIPUAWTF-UHFFFAOYSA-N |
M.W : | 145.16 g/mol |
Pubchem ID : | 360046 |
Synonyms : |
|
Calculated chemistry of [ 1555492-59-5 ]
Physicochemical Properties
Num. heavy atoms : |
10 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.83 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
34.52 |
TPSA : |
83.55 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) : |
-9.66 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.79 |
Log Po/w (XLOGP3) : |
-3.48 |
Log Po/w (WLOGP) : |
-0.83 |
Log Po/w (MLOGP) : |
-3.07 |
Log Po/w (SILICOS-IT) : |
-0.53 |
Consensus Log Po/w : |
-1.42 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
1.58 |
Solubility : |
5580.0 mg/ml ; 38.4 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
2.31 |
Solubility : |
29300.0 mg/ml ; 202.0 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
0.43 |
Solubility : |
392.0 mg/ml ; 2.7 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.2 |
Safety of [ 1555492-59-5 ]