| General Information | |
|---|---|
| ZINC ID | ZINC000205502506 |
| Molecular Weight (Da) | 390 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)c2ccc(Cl)cc2)no1 |
| Molecular Formula | C20Cl1N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.469 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.24 |
| Activity (Ki) in nM | 54.954 |
| Polar Surface Area (PSA) | 75.44 |
| 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 | 0.8739714 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.28 |
| Xlogp3 | 4.28 |
| Wlogp | 3.69 |
| Mlogp | 2.63 |
| Silicos-it log p | 3.49 |
| Consensus log p | 3.47 |
| Esol log s | -4.86 |
| Esol solubility (mg/ml) | 5.39E-03 |
| Esol solubility (mol/l) | 1.38E-05 |
| Esol class | Moderately |
| Ali log s | -5.58 |
| Ali solubility (mg/ml) | 1.03E-03 |
| Ali solubility (mol/l) | 2.65E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.96 |
| Silicos-it solubility (mg/ml) | 4.32E-04 |
| Silicos-it solubility (mol/l) | 1.11E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 2 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.336 |
| Logd | 3.619 |
| Logp | 3.704 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | 1.19E-05 |
| Ppb | 0.9857 |
| Vdss | 0.564 |
| Fu | 0.0211 |
| Cyp1a2-inh | 0.498 |
| Cyp1a2-sub | 0.928 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.197 |
| Cl | 1.615 |
| T12 | 0.273 |
| H-ht | 0.987 |
| Dili | 0.977 |
| Roa | 0.821 |
| Fdamdd | 0.572 |
| Skinsen | 0.065 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.884 |
| Bcf | 1.471 |
| Igc50 | 3.947 |
| Lc50 | 5.323 |
| Lc50dm | 4.762 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.389 |
| Nr-aromatase | 0.297 |
| Nr-er | 0.255 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.424 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.639 |
| Sr-p53 | 0.089 |
| Vol | 384.924 |
| Dense | 1.011 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.85 |
| Fsp3 | 3.44 |
| Mce-18 | 0.45 |
| Natural product-likeness | 66.897 |
| Alarm nmr | -1.188 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |