| General Information | |
|---|---|
| ZINC ID | ZINC000028948293 |
| Molecular Weight (Da) | 334 |
| SMILES | CCOC(=O)N1CC(C)(C)CS/C1=Nc1ccccc1C(C)C |
| Molecular Formula | C18N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.945 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 5.321 |
| Activity (Ki) in nM | 186.209 |
| Polar Surface Area (PSA) | 67.2 |
| 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 | 0.98439353 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.56 |
| Ilogp | 3.45 |
| Xlogp3 | 5.15 |
| Wlogp | 4.65 |
| Mlogp | 3.66 |
| Silicos-it log p | 4.27 |
| Consensus log p | 4.23 |
| Esol log s | -5.02 |
| Esol solubility (mg/ml) | 3.18E-03 |
| Esol solubility (mol/l) | 9.52E-06 |
| Esol class | Moderately |
| Ali log s | -6.31 |
| Ali solubility (mg/ml) | 1.65E-04 |
| Ali solubility (mol/l) | 4.94E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.03 |
| Silicos-it solubility (mg/ml) | 3.16E-03 |
| Silicos-it solubility (mol/l) | 9.44E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.68 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.196 |
| Logd | 4.718 |
| Logp | 4.65 |
| F (20%) | 0.004 |
| F (30%) | 0.003 |
| Mdck | 2.84E-05 |
| Ppb | 0.9995 |
| Vdss | 1.278 |
| Fu | 0.017 |
| Cyp1a2-inh | 0.343 |
| Cyp1a2-sub | 0.882 |
| Cyp2c19-inh | 0.866 |
| Cyp2c19-sub | 0.939 |
| Cl | 2.534 |
| T12 | 0.038 |
| H-ht | 0.353 |
| Dili | 0.848 |
| Roa | 0.093 |
| Fdamdd | 0.035 |
| Skinsen | 0.419 |
| Ec | 0.005 |
| Ei | 0.031 |
| Respiratory | 0.803 |
| Bcf | 1.826 |
| Igc50 | 4.082 |
| Lc50 | 5.218 |
| Lc50dm | 6.08 |
| Nr-ar | 0.638 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.279 |
| Nr-aromatase | 0.961 |
| Nr-er | 0.364 |
| Nr-er-lbd | 0.397 |
| Nr-ppar-gamma | 0.027 |
| Sr-are | 0.513 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.848 |
| Sr-mmp | 0.712 |
| Sr-p53 | 0.088 |
| Vol | 347.672 |
| Dense | 0.961 |
| Flex | 14 |
| Nstereo | 0.357 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.778 |
| Fsp3 | 2.86 |
| Mce-18 | 0.556 |
| Natural product-likeness | 33.214 |
| Alarm nmr | -0.665 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |