Alternatived Products of [ 1513879-21-4 ]
Product Details of [ 1513879-21-4 ]
CAS No. : | 1513879-21-4 |
MDL No. : | MFCD30533463 |
Formula : |
C19H20N4O3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | LYPCULYCGFOIDA-UHFFFAOYSA-N |
M.W : |
352.39
|
Pubchem ID : | 112499905 |
Synonyms : |
NVP-BQR695
|
Chemical Name : | 2-((7-(3,4-Dimethoxyphenyl)quinoxalin-2-yl)amino)-N-methylacetamide |
Calculated chemistry of [ 1513879-21-4 ]
Physicochemical Properties
Num. heavy atoms : |
26 |
Num. arom. heavy atoms : |
16 |
Fraction Csp3 : |
0.21 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
99.88 |
TPSA : |
85.37 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.72 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.8 |
Log Po/w (XLOGP3) : |
2.44 |
Log Po/w (WLOGP) : |
2.28 |
Log Po/w (MLOGP) : |
0.95 |
Log Po/w (SILICOS-IT) : |
2.73 |
Consensus Log Po/w : |
2.24 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.56 |
Solubility : |
0.0981 mg/ml ; 0.000278 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.88 |
Solubility : |
0.0469 mg/ml ; 0.000133 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-6.9 |
Solubility : |
0.000044 mg/ml ; 0.000000125 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.89 |
Safety of [ 1513879-21-4 ]