Alternatived Products of [ 115532-52-0 ]
Product Details of [ 115532-52-0 ]
CAS No. : | 115532-52-0 |
MDL No. : | MFCD00467973 |
Formula : |
C26H27ClN2O7
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | NBAOBNBFGNQAEJ-UHFFFAOYSA-M |
M.W : |
514.95
|
Pubchem ID : | 2762682 |
Synonyms : |
Tetramethylrhodamine ethyl ester perchlorate;Tetramethylrhodamine ethyl ester (perchlorate);TMR ethyl ester
|
Chemical Name : | Tetramethylrhodamine Ethyl Ester Perchlorate |
Calculated chemistry of [ 115532-52-0 ]
Physicochemical Properties
Num. heavy atoms : |
36 |
Num. arom. heavy atoms : |
20 |
Fraction Csp3 : |
0.23 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
7.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
136.66 |
TPSA : |
120.19 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-4.83 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
6.49 |
Log Po/w (WLOGP) : |
6.06 |
Log Po/w (MLOGP) : |
0.7 |
Log Po/w (SILICOS-IT) : |
3.67 |
Consensus Log Po/w : |
3.38 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-7.14 |
Solubility : |
0.0000376 mg/ml ; 0.000000073 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-8.81 |
Solubility : |
0.000000798 mg/ml ; 0.0000000016 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-8.36 |
Solubility : |
0.00000227 mg/ml ; 0.0000000044 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.85 |
Safety of [ 115532-52-0 ]