| General Information | |
|---|---|
| ZINC ID | ZINC000045314879 |
| Molecular Weight (Da) | 383 |
| SMILES | CCC(C)(C)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)c(C)c(C)c1C |
| Molecular Formula | C19N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.593 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 3.216 |
| Activity (Ki) in nM | 407.38 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.70727753 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.48 |
| Xlogp3 | 2.73 |
| Wlogp | 3.52 |
| Mlogp | 1.62 |
| Silicos-it log p | 3.06 |
| Consensus log p | 2.88 |
| Esol log s | -3.71 |
| Esol solubility (mg/ml) | 7.52E-02 |
| Esol solubility (mol/l) | 1.97E-04 |
| Esol class | Soluble |
| Ali log s | -4.15 |
| Ali solubility (mg/ml) | 2.71E-02 |
| Ali solubility (mol/l) | 7.08E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.22 |
| Silicos-it solubility (mg/ml) | 2.29E-03 |
| Silicos-it solubility (mol/l) | 6.00E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.7 |
| 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 | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.17 |
| Logd | 3.285 |
| Logp | 3.527 |
| F (20%) | 0.94 |
| F (30%) | 0.008 |
| Mdck | 2.16E-05 |
| Ppb | 0.978 |
| Vdss | 0.924 |
| Fu | 0.0474 |
| Cyp1a2-inh | 0.087 |
| Cyp1a2-sub | 0.401 |
| Cyp2c19-inh | 0.42 |
| Cyp2c19-sub | 0.935 |
| Cl | 7.226 |
| T12 | 0.188 |
| H-ht | 0.412 |
| Dili | 0.976 |
| Roa | 0.112 |
| Fdamdd | 0.267 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.041 |
| Bcf | 0.794 |
| Igc50 | 3.053 |
| Lc50 | 4.034 |
| Lc50dm | 4.825 |
| Nr-ar | 0.059 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.614 |
| Nr-aromatase | 0.891 |
| Nr-er | 0.159 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.817 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.745 |
| Sr-p53 | 0.01 |
| Vol | 385.185 |
| Dense | 0.992 |
| Flex | 15 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.849 |
| Fsp3 | 2.538 |
| Mce-18 | 0.632 |
| Natural product-likeness | 42.903 |
| Alarm nmr | -1.508 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Accepted |