| General Information | |
|---|---|
| ZINC ID | ZINC000029046113 |
| Molecular Weight (Da) | 419 |
| SMILES | CC(C)(C)CNC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 |
| Molecular Formula | C16Br1N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.326 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 2.057 |
| Activity (Ki) in nM | 446.684 |
| 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 | 0.60131257 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.56 |
| Ilogp | 3.08 |
| Xlogp3 | 2.39 |
| Wlogp | 2.95 |
| Mlogp | 1.54 |
| Silicos-it log p | 2.17 |
| Consensus log p | 2.43 |
| Esol log s | -3.73 |
| Esol solubility (mg/ml) | 0.0773 |
| Esol solubility (mol/l) | 0.000184 |
| Esol class | Soluble |
| Ali log s | -3.8 |
| Ali solubility (mg/ml) | 0.0669 |
| Ali solubility (mol/l) | 0.00016 |
| Ali class | Soluble |
| Silicos-it logsw | -4.88 |
| Silicos-it solubility (mg/ml) | 0.00552 |
| Silicos-it solubility (mol/l) | 0.0000132 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.16 |
| 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 | 2.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.238 |
| Logd | 2.541 |
| Logp | 2.896 |
| F (20%) | 0.497 |
| F (30%) | 0.003 |
| Mdck | 2.75E-05 |
| Ppb | 0.9736 |
| Vdss | 0.743 |
| Fu | 0.0688 |
| Cyp1a2-inh | 0.28 |
| Cyp1a2-sub | 0.092 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.772 |
| Cl | 4.309 |
| T12 | 0.234 |
| H-ht | 0.398 |
| Dili | 0.979 |
| Roa | 0.176 |
| Fdamdd | 0.12 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.025 |
| Bcf | 0.397 |
| Igc50 | 2.811 |
| Lc50 | 3.762 |
| Lc50dm | 4.371 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.186 |
| Nr-aromatase | 0.788 |
| Nr-er | 0.198 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.519 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.317 |
| Sr-p53 | 0.008 |
| Vol | 352.581 |
| Dense | 1.186 |
| Flex | 0.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.813 |
| Synth | 2.249 |
| Fsp3 | 0.562 |
| Mce-18 | 39.44 |
| Natural product-likeness | -2.106 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |