| General Information | |
|---|---|
| ZINC ID | ZINC000299823332 |
| Molecular Weight (Da) | 394 |
| SMILES | CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccncc1 |
| Molecular Formula | C22F2N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.225 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 3.599 |
| Activity (Ki) in nM | 5.129 |
| Polar Surface Area (PSA) | 59.81 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.90344721 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.57 |
| Xlogp3 | 3.23 |
| Wlogp | 4.6 |
| Mlogp | 3.58 |
| Silicos-it log p | 4.16 |
| Consensus log p | 3.83 |
| Esol log s | -4.42 |
| Esol solubility (mg/ml) | 0.0149 |
| Esol solubility (mol/l) | 0.0000377 |
| Esol class | Moderately |
| Ali log s | -4.16 |
| Ali solubility (mg/ml) | 0.0274 |
| Ali solubility (mol/l) | 0.0000693 |
| Ali class | Moderately |
| Silicos-it logsw | -7.02 |
| Silicos-it solubility (mg/ml) | 0.0000376 |
| Silicos-it solubility (mol/l) | 9.53E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.41 |
| 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 | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.679 |
| Logd | 3.404 |
| Logp | 3.959 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 3.09E-05 |
| Ppb | 0.9209 |
| Vdss | 1.066 |
| Fu | 0.072 |
| Cyp1a2-inh | 0.61 |
| Cyp1a2-sub | 0.548 |
| Cyp2c19-inh | 0.938 |
| Cyp2c19-sub | 0.726 |
| Cl | 1.606 |
| T12 | 0.127 |
| H-ht | 0.841 |
| Dili | 0.958 |
| Roa | 0.247 |
| Fdamdd | 0.937 |
| Skinsen | 0.278 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.891 |
| Bcf | 1.822 |
| Igc50 | 3.541 |
| Lc50 | 5.621 |
| Lc50dm | 6.44 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.872 |
| Nr-aromatase | 0.954 |
| Nr-er | 0.13 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.105 |
| Sr-are | 0.759 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.348 |
| Sr-mmp | 0.597 |
| Sr-p53 | 0.792 |
| Vol | 387.47 |
| Dense | 1.017 |
| Flex | 0.208 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.731 |
| Synth | 3.554 |
| Fsp3 | 0.318 |
| Mce-18 | 95 |
| Natural product-likeness | -1.285 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |