Alternatived Products of [ 130658-28-5 ]
Product Details of [ 130658-28-5 ]
CAS No. : | 130658-28-5 |
MDL No. : | |
Formula : |
C17H23NO2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | TVKMXGXFDFYPHN-NVXWUHKLSA-N |
M.W : | 273.37 g/mol |
Pubchem ID : | 1515512 |
Synonyms : |
|
Calculated chemistry of [ 130658-28-5 ]
Physicochemical Properties
Num. heavy atoms : |
20 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.59 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
83.09 |
TPSA : |
29.54 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.81 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.24 |
Log Po/w (XLOGP3) : |
3.04 |
Log Po/w (WLOGP) : |
2.32 |
Log Po/w (MLOGP) : |
2.87 |
Log Po/w (SILICOS-IT) : |
3.09 |
Consensus Log Po/w : |
2.91 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.41 |
Solubility : |
0.107 mg/ml ; 0.000391 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.33 |
Solubility : |
0.129 mg/ml ; 0.000472 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.19 |
Solubility : |
0.0177 mg/ml ; 0.0000646 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.85 |
Safety of [ 130658-28-5 ]