| General Information | |
|---|---|
| ZINC ID | ZINC000299840369 |
| Molecular Weight (Da) | 404 |
| SMILES | CC(=O)N1CC(S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CC2CC2)C1 |
| Molecular Formula | C21N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.377 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 2.94 |
| Activity (Ki) in nM | 9.55 |
| Polar Surface Area (PSA) | 80.65 |
| 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 | 0.36643853 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.07 |
| Xlogp3 | 2.71 |
| Wlogp | 3.68 |
| Mlogp | 2.59 |
| Silicos-it log p | 2.86 |
| Consensus log p | 2.98 |
| Esol log s | -3.83 |
| Esol solubility (mg/ml) | 6.04E-02 |
| Esol solubility (mol/l) | 1.50E-04 |
| Esol class | Soluble |
| Ali log s | -4.06 |
| Ali solubility (mg/ml) | 3.54E-02 |
| Ali solubility (mol/l) | 8.77E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.82 |
| Silicos-it solubility (mg/ml) | 6.09E-03 |
| Silicos-it solubility (mol/l) | 1.51E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.84 |
| 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 | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.979 |
| Logd | 2.517 |
| Logp | 3.048 |
| F (20%) | 0.006 |
| F (30%) | 0.002 |
| Mdck | 2.44E-05 |
| Ppb | 0.7503 |
| Vdss | 0.888 |
| Fu | 0.2231 |
| Cyp1a2-inh | 0.045 |
| Cyp1a2-sub | 0.098 |
| Cyp2c19-inh | 0.776 |
| Cyp2c19-sub | 0.662 |
| Cl | 1.835 |
| T12 | 0.183 |
| H-ht | 0.973 |
| Dili | 0.981 |
| Roa | 0.875 |
| Fdamdd | 0.941 |
| Skinsen | 0.023 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.228 |
| Bcf | 0.499 |
| Igc50 | 2.54 |
| Lc50 | 3.111 |
| Lc50dm | 3.835 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.03 |
| Nr-ahr | 0.069 |
| Nr-aromatase | 0.035 |
| Nr-er | 0.108 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.038 |
| Sr-are | 0.424 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.234 |
| Sr-p53 | 0.015 |
| Vol | 402.234 |
| Dense | 1.002 |
| Flex | 20 |
| Nstereo | 0.35 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.769 |
| Fsp3 | 2.748 |
| Mce-18 | 0.619 |
| Natural product-likeness | 63.529 |
| Alarm nmr | -1.416 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |