Alternatived Products of [ 504433-23-2 ]
Product Details of [ 504433-23-2 ]
CAS No. : | 504433-23-2 |
MDL No. : | MFCD17010281 |
Formula : |
C17H13N3O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
275.30
|
Pubchem ID : | - |
Synonyms : |
|
Calculated chemistry of [ 504433-23-2 ]
Physicochemical Properties
Num. heavy atoms : |
21 |
Num. arom. heavy atoms : |
15 |
Fraction Csp3 : |
0.06 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
86.69 |
TPSA : |
46.92 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.6 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.22 |
Log Po/w (XLOGP3) : |
1.94 |
Log Po/w (WLOGP) : |
2.39 |
Log Po/w (MLOGP) : |
1.67 |
Log Po/w (SILICOS-IT) : |
2.89 |
Consensus Log Po/w : |
2.22 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.23 |
Solubility : |
0.161 mg/ml ; 0.000587 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.55 |
Solubility : |
0.777 mg/ml ; 0.00282 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-5.51 |
Solubility : |
0.000851 mg/ml ; 0.00000309 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.79 |
Safety of [ 504433-23-2 ]