Alternatived Products of [ 170941-79-4 ]
Product Details of [ 170941-79-4 ]
CAS No. : | 170941-79-4 |
MDL No. : | MFCD00190881 |
Formula : |
C21H21N3O6
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | YUYBSGRVYRPYLB-UHFFFAOYSA-N |
M.W : |
411.41
|
Pubchem ID : | 7019071 |
Synonyms : |
|
Calculated chemistry of [ 170941-79-4 ]
Physicochemical Properties
Num. heavy atoms : |
30 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.24 |
Num. rotatable bonds : |
12 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
105.6 |
TPSA : |
133.83 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.86 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.76 |
Log Po/w (XLOGP3) : |
1.34 |
Log Po/w (WLOGP) : |
0.84 |
Log Po/w (MLOGP) : |
0.49 |
Log Po/w (SILICOS-IT) : |
1.48 |
Consensus Log Po/w : |
1.18 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-2.74 |
Solubility : |
0.75 mg/ml ; 0.00182 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.75 |
Solubility : |
0.0728 mg/ml ; 0.000177 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-5.6 |
Solubility : |
0.00103 mg/ml ; 0.00000249 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.73 |
Safety of [ 170941-79-4 ]