| General Information | |
|---|---|
| ZINC ID | ZINC000040402740 |
| Molecular Weight (Da) | 421 |
| SMILES | Cc1ccc(NC(=O)[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C22N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.602 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 2.708 |
| Activity (Ki) in nM | 1.698 |
| 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 | 0.88208454 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.52 |
| Xlogp3 | 3.48 |
| Wlogp | 3.93 |
| Mlogp | 2.29 |
| Silicos-it log p | 2.91 |
| Consensus log p | 3.23 |
| Esol log s | -4.46 |
| Esol solubility (mg/ml) | 0.0145 |
| Esol solubility (mol/l) | 0.0000344 |
| Esol class | Moderately |
| Ali log s | -4.93 |
| Ali solubility (mg/ml) | 0.00496 |
| Ali solubility (mol/l) | 0.0000118 |
| Ali class | Moderately |
| Silicos-it logsw | -5.42 |
| Silicos-it solubility (mg/ml) | 0.00161 |
| Silicos-it solubility (mol/l) | 0.00000383 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.39 |
| 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 | 5.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.58 |
| Logd | 3.816 |
| Logp | 4.329 |
| F (20%) | 0.051 |
| F (30%) | 0.021 |
| Mdck | 1.94E-05 |
| Ppb | 0.9695 |
| Vdss | 0.768 |
| Fu | 0.0457 |
| Cyp1a2-inh | 0.05 |
| Cyp1a2-sub | 0.429 |
| Cyp2c19-inh | 0.69 |
| Cyp2c19-sub | 0.868 |
| Cl | 8.314 |
| T12 | 0.091 |
| H-ht | 0.622 |
| Dili | 0.949 |
| Roa | 0.115 |
| Fdamdd | 0.886 |
| Skinsen | 0.12 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.341 |
| Bcf | 1.209 |
| Igc50 | 4.253 |
| Lc50 | 5.644 |
| Lc50dm | 6.067 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.337 |
| Nr-aromatase | 0.896 |
| Nr-er | 0.253 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.766 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.834 |
| Sr-p53 | 0.024 |
| Vol | 419.96 |
| Dense | 1.001 |
| Flex | 0.217 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.81 |
| Synth | 4.231 |
| Fsp3 | 0.682 |
| Mce-18 | 100.649 |
| Natural product-likeness | -0.987 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |