| General Information | |
|---|---|
| ZINC ID | ZINC000029045819 |
| Molecular Weight (Da) | 469 |
| SMILES | CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1 |
| Molecular Formula | C21Br1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.549 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 3.833 |
| Activity (Ki) in nM | 4.266 |
| Polar Surface Area (PSA) | 74.86 |
| 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 | 0.78269207 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.52 |
| Xlogp3 | 4.5 |
| Wlogp | 4.88 |
| Mlogp | 3.48 |
| Silicos-it log p | 3.46 |
| Consensus log p | 3.97 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 0.00181 |
| Esol solubility (mol/l) | 0.00000385 |
| Esol class | Moderately |
| Ali log s | -5.79 |
| Ali solubility (mg/ml) | 0.000756 |
| Ali solubility (mol/l) | 0.00000161 |
| Ali class | Moderately |
| Silicos-it logsw | -6.09 |
| Silicos-it solubility (mg/ml) | 0.00038 |
| Silicos-it solubility (mol/l) | 0.0000008 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.97 |
| 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 | 4.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.084 |
| Logd | 4.078 |
| Logp | 5.188 |
| F (20%) | 0.004 |
| F (30%) | 0.004 |
| Mdck | 2.03E-05 |
| Ppb | 0.9768 |
| Vdss | 0.446 |
| Fu | 0.0277 |
| Cyp1a2-inh | 0.261 |
| Cyp1a2-sub | 0.471 |
| Cyp2c19-inh | 0.818 |
| Cyp2c19-sub | 0.721 |
| Cl | 2.011 |
| T12 | 0.075 |
| H-ht | 0.714 |
| Dili | 0.957 |
| Roa | 0.208 |
| Fdamdd | 0.975 |
| Skinsen | 0.081 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.665 |
| Bcf | 0.838 |
| Igc50 | 4.683 |
| Lc50 | 5.539 |
| Lc50dm | 6.294 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.04 |
| Nr-aromatase | 0.958 |
| Nr-er | 0.269 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.621 |
| Sr-are | 0.701 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.062 |
| Sr-mmp | 0.92 |
| Sr-p53 | 0.243 |
| Vol | 413.157 |
| Dense | 1.133 |
| Flex | 0.227 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.72 |
| Synth | 4.172 |
| Fsp3 | 0.667 |
| Mce-18 | 101.6 |
| Natural product-likeness | -0.592 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |