Alternatived Products of [ 1301706-79-5 ]
Product Details of [ 1301706-79-5 ]
CAS No. : | 1301706-79-5 |
MDL No. : | |
Formula : |
C26H25NO5
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : | 431.48 g/mol |
Pubchem ID : | - |
Synonyms : |
|
Calculated chemistry of of [ 1301706-79-5 ]
Physicochemical Properties
Num. heavy atoms : |
32 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.23 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
120.36 |
TPSA : |
84.86 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.82 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.99 |
Log Po/w (XLOGP3) : |
4.39 |
Log Po/w (WLOGP) : |
4.43 |
Log Po/w (MLOGP) : |
3.02 |
Log Po/w (SILICOS-IT) : |
4.39 |
Consensus Log Po/w : |
3.84 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-4.97 |
Solubility : |
0.00461 mg/ml ; 0.0000107 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.89 |
Solubility : |
0.000557 mg/ml ; 0.00000129 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-7.89 |
Solubility : |
0.00000557 mg/ml ; 0.0000000129 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
4.12 |
Safety of [ 1301706-79-5 ]