| General Information | |
|---|---|
| ZINC ID | ZINC000218904877 |
| Molecular Weight (Da) | 337 |
| SMILES | CC(C)(NC(=O)c1nn(C(C)(C)C)c2c1C[C@H]1C[C@@H]21)c1ccccc1 |
| Molecular Formula | C21N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.976 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 3.694 |
| Activity (Ki) in nM | 33.113 |
| 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 | 1.054 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.01 |
| Xlogp3 | 3.33 |
| Wlogp | 3.85 |
| Mlogp | 3.4 |
| Silicos-it log p | 3.65 |
| Consensus log p | 3.45 |
| Esol log s | -4.03 |
| Esol solubility (mg/ml) | 0.0318 |
| Esol solubility (mol/l) | 0.0000942 |
| Esol class | Moderately |
| Ali log s | -3.99 |
| Ali solubility (mg/ml) | 0.0344 |
| Ali solubility (mol/l) | 0.000102 |
| Ali class | Soluble |
| Silicos-it logsw | -5.57 |
| Silicos-it solubility (mg/ml) | 0.000908 |
| Silicos-it solubility (mol/l) | 0.00000269 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.99 |
| 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 | 0 |
| Synthetic accessibility | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.621 |
| Logd | 4.362 |
| Logp | 4.937 |
| F (20%) | 0.005 |
| F (30%) | 0.204 |
| Mdck | 2.03E-05 |
| Ppb | 0.9755 |
| Vdss | 2.344 |
| Fu | 0.0254 |
| Cyp1a2-inh | 0.079 |
| Cyp1a2-sub | 0.093 |
| Cyp2c19-inh | 0.885 |
| Cyp2c19-sub | 0.936 |
| Cl | 3.456 |
| T12 | 0.151 |
| H-ht | 0.301 |
| Dili | 0.819 |
| Roa | 0.107 |
| Fdamdd | 0.939 |
| Skinsen | 0.203 |
| Ec | 0.004 |
| Ei | 0.02 |
| Respiratory | 0.961 |
| Bcf | 1.049 |
| Igc50 | 3.307 |
| Lc50 | 6.032 |
| Lc50dm | 3.755 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.126 |
| Nr-aromatase | 0.074 |
| Nr-er | 0.337 |
| Nr-er-lbd | 0.04 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.607 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.578 |
| Sr-p53 | 0.016 |
| Vol | 363.508 |
| Dense | 0.928 |
| Flex | 0.278 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.921 |
| Synth | 3.561 |
| Fsp3 | 0.524 |
| Mce-18 | 84.5 |
| Natural product-likeness | -0.782 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |