Alternatived Products of [ 1255098-88-4 ]
Product Details of [ 1255098-88-4 ]
CAS No. : | 1255098-88-4 |
MDL No. : | MFCD17926331 |
Formula : |
C4H2NNaO3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | DAMOVWVGBYVXET-UHFFFAOYSA-M |
M.W : |
135.05
|
Pubchem ID : | 56965480 |
Synonyms : |
|
Calculated chemistry of [ 1255098-88-4 ]
Physicochemical Properties
Num. heavy atoms : |
9 |
Num. arom. heavy atoms : |
5 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
21.52 |
TPSA : |
66.16 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.98 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-17.33 |
Log Po/w (XLOGP3) : |
0.2 |
Log Po/w (WLOGP) : |
-0.96 |
Log Po/w (MLOGP) : |
-1.21 |
Log Po/w (SILICOS-IT) : |
0.31 |
Consensus Log Po/w : |
-3.8 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.15 |
Solubility : |
9.6 mg/ml ; 0.071 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-1.15 |
Solubility : |
9.6 mg/ml ; 0.0711 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-0.55 |
Solubility : |
37.7 mg/ml ; 0.279 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.93 |
Safety of [ 1255098-88-4 ]