| General Information | |
|---|---|
| ZINC ID | ZINC000045347541 |
| Molecular Weight (Da) | 397 |
| SMILES | CCCCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCOCC2)c1 |
| Molecular Formula | C20N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.754 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 3.642 |
| Activity (Ki) in nM | 1.096 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.97573959 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.44 |
| Xlogp3 | 3.44 |
| Wlogp | 3.99 |
| Mlogp | 1.85 |
| Silicos-it log p | 3.33 |
| Consensus log p | 3.21 |
| Esol log s | -4.1 |
| Esol solubility (mg/ml) | 0.0313 |
| Esol solubility (mol/l) | 0.000079 |
| Esol class | Moderately |
| Ali log s | -4.89 |
| Ali solubility (mg/ml) | 0.00515 |
| Ali solubility (mol/l) | 0.000013 |
| Ali class | Moderately |
| Silicos-it logsw | -5.63 |
| Silicos-it solubility (mg/ml) | 0.000923 |
| Silicos-it solubility (mol/l) | 0.00000233 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.28 |
| 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 | 2 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.627 |
| Logd | 3.775 |
| Logp | 4.371 |
| F (20%) | 0.754 |
| F (30%) | 0.005 |
| Mdck | 2.17E-05 |
| Ppb | 0.9758 |
| Vdss | 0.879 |
| Fu | 0.0444 |
| Cyp1a2-inh | 0.131 |
| Cyp1a2-sub | 0.548 |
| Cyp2c19-inh | 0.742 |
| Cyp2c19-sub | 0.913 |
| Cl | 6.865 |
| T12 | 0.129 |
| H-ht | 0.275 |
| Dili | 0.963 |
| Roa | 0.115 |
| Fdamdd | 0.36 |
| Skinsen | 0.091 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.043 |
| Bcf | 0.696 |
| Igc50 | 3.257 |
| Lc50 | 4.107 |
| Lc50dm | 4.307 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.35 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.273 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.818 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.826 |
| Sr-p53 | 0.016 |
| Vol | 402.481 |
| Dense | 0.984 |
| Flex | 0.533 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.766 |
| Synth | 2.436 |
| Fsp3 | 0.65 |
| Mce-18 | 40.364 |
| Natural product-likeness | -1.712 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |