| General Information | |
|---|---|
| ZINC ID | ZINC000040900980 |
| Molecular Weight (Da) | 378 |
| SMILES | Cc1ccc(-c2n[nH]c(CC(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C18N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.329 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 1.963 |
| Activity (Ki) in nM | 64.565 |
| Polar Surface Area (PSA) | 96.56 |
| 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 | 0.76984953 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.56 |
| Ilogp | 2.82 |
| Xlogp3 | 2.81 |
| Wlogp | 3.09 |
| Mlogp | 1.69 |
| Silicos-it log p | 2.86 |
| Consensus log p | 2.65 |
| Esol log s | -3.94 |
| Esol solubility (mg/ml) | 0.0435 |
| Esol solubility (mol/l) | 0.000115 |
| Esol class | Soluble |
| Ali log s | -4.49 |
| Ali solubility (mg/ml) | 0.0121 |
| Ali solubility (mol/l) | 0.000032 |
| Ali class | Moderately |
| Silicos-it logsw | -5.43 |
| Silicos-it solubility (mg/ml) | 0.0014 |
| Silicos-it solubility (mol/l) | 0.00000369 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.61 |
| 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 | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.082 |
| Logd | 3.324 |
| Logp | 3.69 |
| F (20%) | 0.343 |
| F (30%) | 0.003 |
| Mdck | 2.35E-05 |
| Ppb | 0.9704 |
| Vdss | 0.919 |
| Fu | 0.0484 |
| Cyp1a2-inh | 0.348 |
| Cyp1a2-sub | 0.1 |
| Cyp2c19-inh | 0.854 |
| Cyp2c19-sub | 0.107 |
| Cl | 6.882 |
| T12 | 0.311 |
| H-ht | 0.764 |
| Dili | 0.988 |
| Roa | 0.104 |
| Fdamdd | 0.093 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.082 |
| Bcf | 0.218 |
| Igc50 | 2.304 |
| Lc50 | 2.828 |
| Lc50dm | 3.998 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.11 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.235 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.029 |
| Sr-are | 0.796 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.5 |
| Sr-p53 | 0.016 |
| Vol | 369.899 |
| Dense | 1.022 |
| Flex | 0.263 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.882 |
| Synth | 2.597 |
| Fsp3 | 0.556 |
| Mce-18 | 48 |
| Natural product-likeness | -2.24 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |