Alternatived Products of [ 42807-66-9 ]
Product Details of [ 42807-66-9 ]
CAS No. : | 42807-66-9 |
MDL No. : | MFCD00083659 |
Formula : |
C21H29NO5S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | HQAGSSPEDLUVSS-ZOWNYOTGSA-N |
M.W : |
407.52
|
Pubchem ID : | 56777371 |
Synonyms : |
|
Chemical Name : | H-N-Me-Leu-Obzl.TosOH |
Calculated chemistry of [ 42807-66-9 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
28 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.38 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
110.41 |
TPSA : |
101.08 ?2 |
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) : |
-7.59 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.89 |
Log Po/w (XLOGP3) : |
1.69 |
Log Po/w (WLOGP) : |
4.53 |
Log Po/w (MLOGP) : |
3.18 |
Log Po/w (SILICOS-IT) : |
2.8 |
Consensus Log Po/w : |
3.02 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.22 |
Solubility : |
0.245 mg/ml ; 0.000602 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.43 |
Solubility : |
0.152 mg/ml ; 0.000374 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.21 |
Solubility : |
0.025 mg/ml ; 0.0000612 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.53 |
Categories