| General Information | |
|---|---|
| ZINC ID | ZINC000040401579 |
| Molecular Weight (Da) | 411 |
| SMILES | Cc1ccc(NC(=O)C(C(C)(C)C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C21N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.658 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.199 |
| Activity (Ki) in nM | 1202.26 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.6898033 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.56 |
| Xlogp3 | 3.66 |
| Wlogp | 4.17 |
| Mlogp | 2.07 |
| Silicos-it log p | 3.11 |
| Consensus log p | 3.31 |
| Esol log s | -4.39 |
| Esol solubility (mg/ml) | 0.0168 |
| Esol solubility (mol/l) | 0.0000409 |
| Esol class | Moderately |
| Ali log s | -5.12 |
| Ali solubility (mg/ml) | 0.00315 |
| Ali solubility (mol/l) | 0.00000767 |
| Ali class | Moderately |
| Silicos-it logsw | -5.28 |
| Silicos-it solubility (mg/ml) | 0.00216 |
| Silicos-it solubility (mol/l) | 0.00000527 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.21 |
| 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 | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.991 |
| Logd | 4.017 |
| Logp | 4.433 |
| F (20%) | 0.379 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 97.91% |
| Vdss | 1.138 |
| Fu | 5.79% |
| Cyp1a2-inh | 0.033 |
| Cyp1a2-sub | 0.097 |
| Cyp2c19-inh | 0.6 |
| Cyp2c19-sub | 0.88 |
| Cl | 5.422 |
| T12 | 0.131 |
| H-ht | 0.318 |
| Dili | 0.972 |
| Roa | 0.08 |
| Fdamdd | 0.249 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.03 |
| Bcf | 1.085 |
| Igc50 | 3.665 |
| Lc50 | 4.995 |
| Lc50dm | 5.49 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.358 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.28 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.731 |
| Sr-atad5 | 0 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.829 |
| Sr-p53 | 0.003 |
| Vol | 419.777 |
| Dense | 0.977 |
| Flex | 0.467 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.822 |
| Synth | 2.523 |
| Fsp3 | 0.667 |
| Mce-18 | 46.8 |
| Natural product-likeness | -1.693 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |