Table 1. Predictions of MBL-II-141 behavior by the ACD Percepta software.
Predictions were obtained according to data available for structurally related molecules. LD50: lethal dose 50; RBA: relative binding affinity (Log RBA) to a receptor, compared to the reference ligand estradiol; HSA: human serum albumin; PPB: percentage of a compound bound to human plasma proteins; VD: volume of distribution; BB: brain/blood distribution ratio; PS: rate of passive diffusion/permeability (logPS).
| Physicochemistry | Oral bioavailability | ||
|---|---|---|---|
| Molecular mass | 547.40 g/mol | Bioavailability | 9% |
| Index of refraction | 1.68 | Active transport | Not transported by PepT1 et ASBT |
| Density | 1.48 | Passive absorption | |
| logP | 4.87 | 100% (transcellular) | |
| Acute toxicity | ABCB1 specificity | ||
| Mouse LD50 | Inhibitor | Weak probability: 0.15 (Ki < 1μM) (RI = 0.18) | |
| Intraperitoneal | 290 mg/kg | Substrate | Weak probability: 0.03 (RI = 0.26) |
| Oral | 1200 mg/kg | Distribution | |
| Intravenous | 77 mg/kg | Protein Binding | Acid compound |
| Sub-cutaneous | 320 mg/kg | Bound fraction to HSA; %PPB 99.68% (RI = 0.31) | |
| Rat LD50 | Unbound in plasma = 0.0032 | ||
| Intraperitoneal | 570 mg/kg | VD | 3.5 L/kg |
| Oral | 210 mg/kg | Blood-Brain Barrier (BBB) | |
| Genotoxicity | BBB | Low brain penetration | |
| Ames test positivity | Weak probability: 0, 17 | log BB | −0.41 |
| Irritation by local exposure | log PS | −1.3 | |
| Eye irritation | Probability: 0.21 | ||
| Skin irritation | Probability: 0.25 | ||
| Endocrine system: estrogen receptor (ER) | |||
| Binding to ER α | Weak probability (−3 < log RBA < 0) |