| Physicochemical parameters |
Formula |
C23H36N2O4 |
C25H38O5 |
C62H89CoN13O15P |
| Molecular weight |
404.54 g/mol |
418.57 g/mol |
1346.36 g/mol |
| Molar Refractivity |
120.69 |
118.47 |
352.74 |
| TPSA |
74.52 Å2
|
72.83 Å2
|
468.89 Å2
|
| Lipophilicity |
Log Po/w (iLOGP) |
4.07 |
3.74 |
0.00 |
| Log Po/w (XLOGP3) |
4.02 |
4.68 |
-3.48 |
| Log Po/w (WLOGP) |
3.57 |
4.59 |
-0.99 |
| Log Po/w (MLOGP) |
2.27 |
3.77 |
-3.84 |
| Log Po/w (SILICOS-IT) |
4.88 |
3.77 |
-4.08 |
| Consensus Log Po/w
|
3.76 |
4.11 |
-2.48 |
| Log Po/w (iLOGP) |
4.07 |
3.74 |
0.00 |
| Pharmacokinetics |
GI absorption |
High |
High |
Low |
| BBB permeant |
Yes |
No |
No |
| P-gp substrate |
No |
No |
Yes |
| CYP1A2 inhibitor |
No |
No |
No |
| CYP2C19 inhibitor |
No |
No |
No |
| CYP2C9 inhibitor |
No |
Yes |
No |
| CYP2D6 inhibitor |
Yes |
No |
No |
| CYP3A4 inhibitor |
No |
Yes |
No |
| Log Kp (skin permeation) |
-5.91 cm/s |
-5.53 cm/s |
-16.98 cm/s |
| Water Solubility |
Log S (SILICOS-IT) |
-5.05 |
-3.56 |
-7.11 |
| Solubility |
3.57e-03 mg/ml; 8.83e-06 mol/l |
1.15e-01 mg/ml; 2.74e-04 mol/l |
1.04e-04 mg/ml; 7.73e-08 mol/l |
| Class |
Moderately soluble |
Soluble |
Poorly soluble |
| Druglikeness |
Bioavailability Score |
0.55 |
0.55 |
0.17 |
| Lipinski |
Yes; 0 violation |
Yes; 0 violation |
No; 3 violations: MW>500, NorO>10, NHorOH>5 |
| Ghose |
Yes |
Yes |
No; 4 violations: MW>480, WLOGP<-0.4, MR>130, |
| Veber |
No; 1 violation: Rotors>10 |
Yes |
No; 2 violations: Rotors>10, TPSA>140 |
| Medicinal Chemistry |
Synthetic accessibility http://www.swissadme.ch/index.php
|
4.76 |
5.80 |
10.00 |
| PAINS |
0 alert |
0 alert |
0 alert |
| Brenk |
2 alerts: imine_1, imine_2 |
1 alert: more_than_2_esters |
1 alert: phosphor |
| Leadlikeness |
No; 3 violations: MW>350, Rotors>7, XLOGP3>3.5 |
No; 2 violations: MW>350, XLOGP3>3.5 |
No; 2 violations: MW>350, Rotors>7 |
