| General Information | |
|---|---|
| ZINC ID | ZINC000001143156 |
| Molecular Weight (Da) | 391 |
| SMILES | COc1ccccc1OC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 |
| Molecular Formula | C19N1O6S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.893 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 2.537 |
| Activity (Ki) in nM | 3162.28 |
| Polar Surface Area (PSA) | 90.52 |
| 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 | 0.992 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.31 |
| Xlogp3 | 2.44 |
| Wlogp | 2.94 |
| Mlogp | 1.53 |
| Silicos-it log p | 2.25 |
| Consensus log p | 2.49 |
| Esol log s | -3.74 |
| Esol solubility (mg/ml) | 0.0717 |
| Esol solubility (mol/l) | 0.000183 |
| Esol class | Soluble |
| Ali log s | -3.98 |
| Ali solubility (mg/ml) | 0.0406 |
| Ali solubility (mol/l) | 0.000104 |
| Ali class | Soluble |
| Silicos-it logsw | -5.16 |
| Silicos-it solubility (mg/ml) | 0.00271 |
| Silicos-it solubility (mol/l) | 0.00000693 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.96 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.791 |
| Logd | 2.993 |
| Logp | 2.994 |
| F (20%) | 0.877 |
| F (30%) | 0.012 |
| Mdck | - |
| Ppb | 97.83% |
| Vdss | 0.44 |
| Fu | 2.88% |
| Cyp1a2-inh | 0.32 |
| Cyp1a2-sub | 0.201 |
| Cyp2c19-inh | 0.881 |
| Cyp2c19-sub | 0.412 |
| Cl | 9.788 |
| T12 | 0.642 |
| H-ht | 0.069 |
| Dili | 0.978 |
| Roa | 0.137 |
| Fdamdd | 0.089 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.057 |
| Respiratory | 0.044 |
| Bcf | 0.567 |
| Igc50 | 3.644 |
| Lc50 | 4.583 |
| Lc50dm | 4.35 |
| Nr-ar | 0.132 |
| Nr-ar-lbd | 0.062 |
| Nr-ahr | 0.217 |
| Nr-aromatase | 0.792 |
| Nr-er | 0.36 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.63 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.281 |
| Sr-p53 | 0.013 |
| Vol | 375.303 |
| Dense | 1.042 |
| Flex | 0.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.574 |
| Synth | 1.997 |
| Fsp3 | 0.316 |
| Mce-18 | 44.08 |
| Natural product-likeness | -1.507 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |