Alternatived Products of [ 69214-22-8 ]
Product Details of [ 69214-22-8 ]
CAS No. : | 69214-22-8 |
MDL No. : | MFCD06496222 |
Formula : |
C7H6N2O
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | VPUDIWIKGNMSOL-UHFFFAOYSA-N |
M.W : |
134.14
|
Pubchem ID : | 2764453 |
Synonyms : |
|
Calculated chemistry of [ 69214-22-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
10 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
37.22 |
TPSA : |
37.53 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.12 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.55 |
Log Po/w (XLOGP3) : |
1.41 |
Log Po/w (WLOGP) : |
1.04 |
Log Po/w (MLOGP) : |
0.1 |
Log Po/w (SILICOS-IT) : |
0.51 |
Consensus Log Po/w : |
0.92 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.23 |
Solubility : |
0.797 mg/ml ; 0.00594 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-1.8 |
Solubility : |
2.11 mg/ml ; 0.0158 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-1.48 |
Solubility : |
4.47 mg/ml ; 0.0333 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.51 |
Safety of [ 69214-22-8 ]
Signal Word: | Warning |
Class: | |
Precautionary Statements: | P280 |
UN#: | |
Hazard Statements: | H302-H317 |
Packing Group: | |
GHS Pictogram: |
|