| General Information | |
|---|---|
| ZINC ID | ZINC000040914858 |
| Molecular Weight (Da) | 363 |
| SMILES | Cc1ccc(-c2cc(C(C)(C)C)[nH]n2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C18N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.347 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 2.87 |
| Activity (Ki) in nM | 128.825 |
| Polar Surface Area (PSA) | 83.67 |
| 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 | 0.77042353 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.79 |
| Xlogp3 | 2.72 |
| Wlogp | 3.4 |
| Mlogp | 1.41 |
| Silicos-it log p | 3.03 |
| Consensus log p | 2.67 |
| Esol log s | -3.87 |
| Esol solubility (mg/ml) | 0.0492 |
| Esol solubility (mol/l) | 0.000135 |
| Esol class | Soluble |
| Ali log s | -4.13 |
| Ali solubility (mg/ml) | 0.0269 |
| Ali solubility (mol/l) | 0.000074 |
| Ali class | Moderately |
| Silicos-it logsw | -5.41 |
| Silicos-it solubility (mg/ml) | 0.00141 |
| Silicos-it solubility (mol/l) | 0.00000387 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.59 |
| 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 | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.236 |
| Logd | 3.622 |
| Logp | 3.96 |
| F (20%) | 0.46 |
| F (30%) | 0.007 |
| Mdck | 1.77E-05 |
| Ppb | 0.9747 |
| Vdss | 1.363 |
| Fu | 0.0308 |
| Cyp1a2-inh | 0.668 |
| Cyp1a2-sub | 0.301 |
| Cyp2c19-inh | 0.91 |
| Cyp2c19-sub | 0.335 |
| Cl | 5.014 |
| T12 | 0.125 |
| H-ht | 0.174 |
| Dili | 0.978 |
| Roa | 0.431 |
| Fdamdd | 0.808 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.04 |
| Respiratory | 0.093 |
| Bcf | 0.566 |
| Igc50 | 3.351 |
| Lc50 | 3.928 |
| Lc50dm | 4.464 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.068 |
| Nr-aromatase | 0.964 |
| Nr-er | 0.388 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.789 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.684 |
| Sr-p53 | 0.013 |
| Vol | 358.903 |
| Dense | 1.012 |
| Flex | 0.211 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.91 |
| Synth | 2.438 |
| Fsp3 | 0.5 |
| Mce-18 | 48.222 |
| Natural product-likeness | -2.053 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |