Alternatived Products of [ 866044-63-5 ]
Product Details of [ 866044-63-5 ]
CAS No. : | 866044-63-5 |
MDL No. : | MFCD30475796 |
Formula : |
C26H30N2O7
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | PLLNQUBUIXIMLG-NRFANRHFSA-N |
M.W : |
482.53
|
Pubchem ID : | 122173524 |
Synonyms : |
|
Calculated chemistry of [ 866044-63-5 ]
Physicochemical Properties
Num. heavy atoms : |
35 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.38 |
Num. rotatable bonds : |
14 |
Num. H-bond acceptors : |
7.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
127.95 |
TPSA : |
131.03 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 : |
No |
Log Kp (skin permeation) : |
-6.97 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.56 |
Log Po/w (XLOGP3) : |
3.2 |
Log Po/w (WLOGP) : |
3.22 |
Log Po/w (MLOGP) : |
1.95 |
Log Po/w (SILICOS-IT) : |
3.37 |
Consensus Log Po/w : |
2.86 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-4.18 |
Solubility : |
0.0321 mg/ml ; 0.0000665 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.62 |
Solubility : |
0.00115 mg/ml ; 0.00000238 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-6.48 |
Solubility : |
0.00016 mg/ml ; 0.000000332 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.27 |
Safety of [ 866044-63-5 ]