Alternatived Products of [ 1790895-25-8 ]
Product Details of [ 1790895-25-8 ]
CAS No. : | 1790895-25-8 |
MDL No. : | MFCD30742989 |
Formula : |
C19H16N2O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | NXKBPGZQDHACPZ-UHFFFAOYSA-N |
M.W : |
336.34
|
Pubchem ID : | 110694558 |
Synonyms : |
|
Calculated chemistry of [ 1790895-25-8 ]
Physicochemical Properties
Num. heavy atoms : |
25 |
Num. arom. heavy atoms : |
16 |
Fraction Csp3 : |
0.16 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
94.55 |
TPSA : |
69.56 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-7.08 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.73 |
Log Po/w (XLOGP3) : |
1.79 |
Log Po/w (WLOGP) : |
2.37 |
Log Po/w (MLOGP) : |
2.08 |
Log Po/w (SILICOS-IT) : |
2.79 |
Consensus Log Po/w : |
2.35 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.33 |
Solubility : |
0.158 mg/ml ; 0.000469 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.87 |
Solubility : |
0.454 mg/ml ; 0.00135 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-5.69 |
Solubility : |
0.000688 mg/ml ; 0.00000205 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.7 |
Safety of [ 1790895-25-8 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
|