| General Information | |
|---|---|
| ZINC ID | ZINC000029043804 |
| Molecular Weight (Da) | 467 |
| SMILES | COc1cccc(CNC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)c1 |
| Molecular Formula | C20Br1N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.326 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.388 |
| Activity (Ki) in nM | 199.526 |
| 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 | 0.90374141 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.11 |
| Xlogp3 | 3.35 |
| Wlogp | 4.11 |
| Mlogp | 2.48 |
| Silicos-it log p | 3.11 |
| Consensus log p | 3.23 |
| Esol log s | -4.7 |
| Esol solubility (mg/ml) | 0.00925 |
| Esol solubility (mol/l) | 0.0000198 |
| Esol class | Moderately |
| Ali log s | -4.79 |
| Ali solubility (mg/ml) | 0.00752 |
| Ali solubility (mol/l) | 0.0000161 |
| Ali class | Moderately |
| Silicos-it logsw | -6.81 |
| Silicos-it solubility (mg/ml) | 0.0000731 |
| Silicos-it solubility (mol/l) | 0.00000015 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.77 |
| 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 | -5.121 |
| Logd | 3.289 |
| Logp | 3.787 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 2.08E-05 |
| Ppb | 0.9802 |
| Vdss | 0.584 |
| Fu | 0.025 |
| Cyp1a2-inh | 0.57 |
| Cyp1a2-sub | 0.869 |
| Cyp2c19-inh | 0.89 |
| Cyp2c19-sub | 0.573 |
| Cl | 2.55 |
| T12 | 0.217 |
| H-ht | 0.316 |
| Dili | 0.956 |
| Roa | 0.152 |
| Fdamdd | 0.93 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.042 |
| Bcf | 0.777 |
| Igc50 | 4.569 |
| Lc50 | 5.265 |
| Lc50dm | 5.55 |
| Nr-ar | 0.268 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.296 |
| Nr-aromatase | 0.498 |
| Nr-er | 0.229 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.521 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.664 |
| Sr-p53 | 0.014 |
| Vol | 405.299 |
| Dense | 1.15 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.705 |
| Synth | 2.007 |
| Fsp3 | 0.35 |
| Mce-18 | 45.037 |
| Natural product-likeness | -1.847 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |