| General Information | |
|---|---|
| ZINC ID | ZINC000045388461 |
| Molecular Weight (Da) | 354 |
| SMILES | CCC(C)(C)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 |
| Molecular Formula | C17N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.511 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 2.244 |
| Activity (Ki) in nM | 288.403 |
| 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 | 0.68115693 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.02 |
| Xlogp3 | 2 |
| Wlogp | 2.9 |
| Mlogp | 1.15 |
| Silicos-it log p | 2 |
| Consensus log p | 2.21 |
| Esol log s | -3.09 |
| Esol solubility (mg/ml) | 2.90E-01 |
| Esol solubility (mol/l) | 8.19E-04 |
| Esol class | Soluble |
| Ali log s | -3.39 |
| Ali solubility (mg/ml) | 1.44E-01 |
| Ali solubility (mol/l) | 4.05E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.47 |
| Silicos-it solubility (mg/ml) | 1.20E-02 |
| Silicos-it solubility (mol/l) | 3.40E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.04 |
| 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 | 3.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.282 |
| Logd | 2.913 |
| Logp | 2.964 |
| F (20%) | 0.032 |
| F (30%) | 0.002 |
| Mdck | 3.20E-05 |
| Ppb | 0.96 |
| Vdss | 0.756 |
| Fu | 0.0677 |
| Cyp1a2-inh | 0.154 |
| Cyp1a2-sub | 0.359 |
| Cyp2c19-inh | 0.564 |
| Cyp2c19-sub | 0.893 |
| Cl | 7.936 |
| T12 | 0.201 |
| H-ht | 0.269 |
| Dili | 0.977 |
| Roa | 0.181 |
| Fdamdd | 0.218 |
| Skinsen | 0.069 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.04 |
| Bcf | 0.523 |
| Igc50 | 2.322 |
| Lc50 | 3.278 |
| Lc50dm | 3.767 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.358 |
| Nr-aromatase | 0.85 |
| Nr-er | 0.277 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.738 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.621 |
| Sr-p53 | 0.018 |
| Vol | 350.593 |
| Dense | 1.01 |
| Flex | 15 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.881 |
| Fsp3 | 2.216 |
| Mce-18 | 0.588 |
| Natural product-likeness | 39.037 |
| Alarm nmr | -2.016 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Accepted |