| General Information | |
|---|---|
| ZINC ID | ZINC000299840963 |
| Molecular Weight (Da) | 395 |
| SMILES | O=C(N[C@H](CO)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21 |
| Molecular Formula | C22F2N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.289 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.657 |
| Activity (Ki) in nM | 5011.87 |
| Polar Surface Area (PSA) | 67.15 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | + |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.65107578 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.31 |
| Xlogp3 | 3.06 |
| Wlogp | 3.79 |
| Mlogp | 3.58 |
| Silicos-it log p | 3.88 |
| Consensus log p | 3.52 |
| Esol log s | -4.26 |
| Esol solubility (mg/ml) | 0.0219 |
| Esol solubility (mol/l) | 0.0000553 |
| Esol class | Moderately |
| Ali log s | -4.14 |
| Ali solubility (mg/ml) | 0.0289 |
| Ali solubility (mol/l) | 0.000073 |
| Ali class | Moderately |
| Silicos-it logsw | -6.45 |
| Silicos-it solubility (mg/ml) | 0.000141 |
| Silicos-it solubility (mol/l) | 0.00000035 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.54 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.436 |
| Logd | 3.3 |
| Logp | 4.089 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 93.72% |
| Vdss | 0.599 |
| Fu | 4.16% |
| Cyp1a2-inh | 0.244 |
| Cyp1a2-sub | 0.11 |
| Cyp2c19-inh | 0.664 |
| Cyp2c19-sub | 0.81 |
| Cl | 7.05 |
| T12 | 0.143 |
| H-ht | 0.931 |
| Dili | 0.964 |
| Roa | 0.14 |
| Fdamdd | 0.963 |
| Skinsen | 0.076 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.603 |
| Bcf | 1.287 |
| Igc50 | 3.915 |
| Lc50 | 5.708 |
| Lc50dm | 6.573 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.688 |
| Nr-aromatase | 0.834 |
| Nr-er | 0.278 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.796 |
| Sr-are | 0.661 |
| Sr-atad5 | 0.065 |
| Sr-hse | 0.103 |
| Sr-mmp | 0.623 |
| Sr-p53 | 0.896 |
| Vol | 385.264 |
| Dense | 1.026 |
| Flex | 0.25 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.697 |
| Synth | 3.473 |
| Fsp3 | 0.273 |
| Mce-18 | 88.714 |
| Natural product-likeness | -1.063 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |