| General Information | |
|---|---|
| ZINC ID | ZINC000038208544 |
| Molecular Weight (Da) | 349 |
| SMILES | CC(C)S(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1 |
| Molecular Formula | C19N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.552 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 24 |
| LogP | 4.421 |
| Activity (Ki) in nM | 3.236 |
| Polar Surface Area (PSA) | 60.34 |
| 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 | 0.24516072 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.28 |
| Xlogp3 | 4.18 |
| Wlogp | 5.24 |
| Mlogp | 3.45 |
| Silicos-it log p | 3.81 |
| Consensus log p | 3.99 |
| Esol log s | -4.52 |
| Esol solubility (mg/ml) | 1.06E-02 |
| Esol solubility (mol/l) | 3.05E-05 |
| Esol class | Moderately |
| Ali log s | -5.16 |
| Ali solubility (mg/ml) | 2.43E-03 |
| Ali solubility (mol/l) | 6.98E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.42 |
| Silicos-it solubility (mg/ml) | 1.34E-03 |
| Silicos-it solubility (mol/l) | 3.85E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.46 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.293 |
| Logd | 3.794 |
| Logp | 4.252 |
| F (20%) | 0.087 |
| F (30%) | 0.007 |
| Mdck | 3.06E-05 |
| Ppb | 0.9374 |
| Vdss | 0.991 |
| Fu | 0.0587 |
| Cyp1a2-inh | 0.173 |
| Cyp1a2-sub | 0.204 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.635 |
| Cl | 2.54 |
| T12 | 0.12 |
| H-ht | 0.829 |
| Dili | 0.977 |
| Roa | 0.305 |
| Fdamdd | 0.887 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.749 |
| Bcf | 1.394 |
| Igc50 | 3.895 |
| Lc50 | 4.582 |
| Lc50dm | 4.156 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.127 |
| Nr-aromatase | 0.076 |
| Nr-er | 0.203 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.364 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.033 |
| Sr-mmp | 0.501 |
| Sr-p53 | 0.015 |
| Vol | 359.048 |
| Dense | 0.97 |
| Flex | 15 |
| Nstereo | 0.4 |
| 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 | 0.813 |
| Fsp3 | 2.528 |
| Mce-18 | 0.632 |
| Natural product-likeness | 48.258 |
| Alarm nmr | -1.652 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |