Alternatived Products of [ 67861-96-5 ]
Product Details of [ 67861-96-5 ]
CAS No. : | 67861-96-5 |
MDL No. : | MFCD00058080 |
Formula : |
C22H42N2O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | IGQWOPTVKBMZNB-ZLTKDMPESA-N |
M.W : |
398.58
|
Pubchem ID : | 53229902 |
Synonyms : |
|
Calculated chemistry of [ 67861-96-5 ]
Physicochemical Properties
Num. heavy atoms : |
28 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.91 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
114.84 |
TPSA : |
87.66 Ų |
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) : |
-6.64 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.79 |
Log Po/w (XLOGP3) : |
2.95 |
Log Po/w (WLOGP) : |
5.01 |
Log Po/w (MLOGP) : |
2.92 |
Log Po/w (SILICOS-IT) : |
2.99 |
Consensus Log Po/w : |
3.53 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.58 |
Solubility : |
0.106 mg/ml ; 0.000266 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.45 |
Solubility : |
0.014 mg/ml ; 0.0000352 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-2.8 |
Solubility : |
0.626 mg/ml ; 0.00157 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.01 |