Alternatived Products of [ 84719-31-3 ]
Product Details of [ 84719-31-3 ]
CAS No. : | 84719-31-3 |
MDL No. : | MFCD00006273 |
Formula : |
C5H5NO2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | ZEZJPIDPVXJEME-UHFFFAOYSA-N |
M.W : |
111.10
|
Pubchem ID : | 54696004 |
Synonyms : |
|
Calculated chemistry of [ 84719-31-3 ]
Physicochemical Properties
Num. heavy atoms : |
8 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
28.28 |
TPSA : |
53.35 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) : |
-6.64 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.97 |
Log Po/w (XLOGP3) : |
0.47 |
Log Po/w (WLOGP) : |
0.49 |
Log Po/w (MLOGP) : |
-0.45 |
Log Po/w (SILICOS-IT) : |
0.49 |
Consensus Log Po/w : |
0.39 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.38 |
Solubility : |
4.63 mg/ml ; 0.0417 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-1.16 |
Solubility : |
7.7 mg/ml ; 0.0693 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-0.81 |
Solubility : |
17.1 mg/ml ; 0.154 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.35 |