| General Information | |
|---|---|
| ZINC ID | ZINC000045350276 |
| Molecular Weight (Da) | 395 |
| SMILES | Cc1cc(NC(=O)C2C(C)(C)C2(C)C)cc(S(=O)(=O)N2CCOCC2)c1C |
| Molecular Formula | C20N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.695 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 2.401 |
| Activity (Ki) in nM | 15.849 |
| Polar Surface Area (PSA) | 84.09 |
| 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 | 0.81027513 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.31 |
| Xlogp3 | 2.72 |
| Wlogp | 3.45 |
| Mlogp | 1.85 |
| Silicos-it log p | 2.98 |
| Consensus log p | 2.86 |
| Esol log s | -3.83 |
| Esol solubility (mg/ml) | 0.0578 |
| Esol solubility (mol/l) | 0.000147 |
| Esol class | Soluble |
| Ali log s | -4.14 |
| Ali solubility (mg/ml) | 0.0286 |
| Ali solubility (mol/l) | 0.0000725 |
| Ali class | Moderately |
| Silicos-it logsw | -5.34 |
| Silicos-it solubility (mg/ml) | 0.00182 |
| Silicos-it solubility (mol/l) | 0.00000461 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.78 |
| 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 | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.521 |
| Logd | 3.423 |
| Logp | 3.731 |
| F (20%) | 0.796 |
| F (30%) | 0.01 |
| Mdck | 1.69E-05 |
| Ppb | 0.9768 |
| Vdss | 1.01 |
| Fu | 0.0583 |
| Cyp1a2-inh | 0.038 |
| Cyp1a2-sub | 0.123 |
| Cyp2c19-inh | 0.65 |
| Cyp2c19-sub | 0.921 |
| Cl | 5.335 |
| T12 | 0.118 |
| H-ht | 0.325 |
| Dili | 0.972 |
| Roa | 0.074 |
| Fdamdd | 0.718 |
| Skinsen | 0.098 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.304 |
| Bcf | 1.018 |
| Igc50 | 3.366 |
| Lc50 | 4.092 |
| Lc50dm | 5.55 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.28 |
| Nr-aromatase | 0.965 |
| Nr-er | 0.223 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.027 |
| Sr-are | 0.792 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.879 |
| Sr-p53 | 0.012 |
| Vol | 393.924 |
| Dense | 1.001 |
| Flex | 0.278 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.852 |
| Synth | 2.503 |
| Fsp3 | 0.65 |
| Mce-18 | 60.606 |
| Natural product-likeness | -1.518 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |