Alternatived Products of [ 1100353-03-4 ]
Product Details of [ 1100353-03-4 ]
CAS No. : | 1100353-03-4 |
MDL No. : | MFCD12020897 |
Formula : |
C24H17N3O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | PQLVYQVWNPGJML-UHFFFAOYSA-N |
M.W : |
411.41
|
Pubchem ID : | 43816622 |
Synonyms : |
|
Calculated chemistry of [ 1100353-03-4 ]
Physicochemical Properties
Num. heavy atoms : |
31 |
Num. arom. heavy atoms : |
25 |
Fraction Csp3 : |
0.04 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
117.38 |
TPSA : |
85.84 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.66 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.88 |
Log Po/w (XLOGP3) : |
4.43 |
Log Po/w (WLOGP) : |
4.18 |
Log Po/w (MLOGP) : |
2.43 |
Log Po/w (SILICOS-IT) : |
3.58 |
Consensus Log Po/w : |
3.5 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.45 |
Solubility : |
0.00147 mg/ml ; 0.00000356 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.95 |
Solubility : |
0.000461 mg/ml ; 0.00000112 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-8.37 |
Solubility : |
0.00000174 mg/ml ; 0.0000000042 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.4 |
Safety of [ 1100353-03-4 ]