Descriptors | Compounds | |
---|---|---|
4a | 4c | |
MW | 265.26 | 295.29 |
HBD | 2 | 2 |
HBA | 4 | 5 |
Rotatable bonds | 2 | 3 |
Rigid bonds | 19 | 19 |
Flexibility | 0.10 | 0.14 |
Carbon atoms | 16 | 17 |
Hetero atoms | 4 | 5 |
H/C ratio | 0.25 | 0.29 |
Ring | 2 | 2 |
Max size ring | 10 | 10 |
Total charge | 0 | 0 |
Fsp3 | 0.00 | 0.06 |
Stereo centres | 0 | 0 |
Polarizability (cm2/V) | 28.17 | 30.70 |
Refractivity (m3/mol) | 78.11 | 84.57 |
PSA (Ã…2) | 66.4 | 75.63 |
logP | 3.24 | 3.21 |
logD | 1.88 | 1.72 |
logSw | − 3.68 | − 3.75 |
HIA (%) | 93.67 | 93.85 |
Caco2 (nm/s) | 20.20 | 21.55 |
MDCK (nm/s) | 343.27 | 208.47 |
logKp | − 3.59 | − 3.60 |
BBB (C. brain/C. blood) | 0.63 | 0.07 |
PPB (%) | 86.91 | 85.73 |