| General Information | |
|---|---|
| ZINC ID | ZINC000299841314 |
| Molecular Weight (Da) | 389 |
| SMILES | CC(C)(NC(=O)c1nn(Cc2ccc(F)cc2)c2c1C[C@H]1C[C@@H]21)c1ccccc1 |
| Molecular Formula | C24F1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.001 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.551 |
| Activity (Ki) in nM | 0.302 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0.984 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.08 |
| Xlogp3 | 4.13 |
| Wlogp | 4.71 |
| Mlogp | 4.19 |
| Silicos-it log p | 4.7 |
| Consensus log p | 4.36 |
| Esol log s | -4.89 |
| Esol solubility (mg/ml) | 0.00497 |
| Esol solubility (mol/l) | 0.0000128 |
| Esol class | Moderately |
| Ali log s | -4.82 |
| Ali solubility (mg/ml) | 0.00586 |
| Ali solubility (mol/l) | 0.0000151 |
| Ali class | Moderately |
| Silicos-it logsw | -7.52 |
| Silicos-it solubility (mg/ml) | 0.0000117 |
| Silicos-it solubility (mol/l) | 0.00000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.74 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 4.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.463 |
| Logd | 4.302 |
| Logp | 4.949 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.51% |
| Vdss | 1.663 |
| Fu | 0.81% |
| Cyp1a2-inh | 0.292 |
| Cyp1a2-sub | 0.341 |
| Cyp2c19-inh | 0.93 |
| Cyp2c19-sub | 0.479 |
| Cl | 5.689 |
| T12 | 0.038 |
| H-ht | 0.468 |
| Dili | 0.824 |
| Roa | 0.104 |
| Fdamdd | 0.929 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.554 |
| Bcf | 1.325 |
| Igc50 | 4.028 |
| Lc50 | 5.801 |
| Lc50dm | 5.86 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.163 |
| Nr-aromatase | 0.304 |
| Nr-er | 0.176 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.027 |
| Sr-are | 0.583 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.562 |
| Sr-p53 | 0.014 |
| Vol | 404.998 |
| Dense | 0.961 |
| Flex | 0.25 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.703 |
| Synth | 3.293 |
| Fsp3 | 0.333 |
| Mce-18 | 91 |
| Natural product-likeness | -1.172 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |