| General Information | |
|---|---|
| ZINC ID | ZINC000000786481 |
| Molecular Weight (Da) | 439 |
| SMILES | O=C(NCc1ccccc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 |
| Molecular Formula | C18Br1N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.797 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 2.175 |
| Activity (Ki) in nM | 794.328 |
| 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 | 0.88916552 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.28 |
| Ilogp | 2.91 |
| Xlogp3 | 2.16 |
| Wlogp | 2.95 |
| Mlogp | 1.77 |
| Silicos-it log p | 2.42 |
| Consensus log p | 2.44 |
| Esol log s | -3.87 |
| Esol solubility (mg/ml) | 5.92E-02 |
| Esol solubility (mol/l) | 1.35E-04 |
| Esol class | Soluble |
| Ali log s | -3.56 |
| Ali solubility (mg/ml) | 1.21E-01 |
| Ali solubility (mol/l) | 2.76E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.17 |
| Silicos-it solubility (mg/ml) | 2.98E-04 |
| Silicos-it solubility (mol/l) | 6.79E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.45 |
| 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 | -4.056 |
| Logd | 2.507 |
| Logp | 2.551 |
| F (20%) | 0.032 |
| F (30%) | 0.005 |
| Mdck | 2.25E-05 |
| Ppb | 0.9734 |
| Vdss | 0.541 |
| Fu | 0.0283 |
| Cyp1a2-inh | 0.318 |
| Cyp1a2-sub | 0.06 |
| Cyp2c19-inh | 0.817 |
| Cyp2c19-sub | 0.295 |
| Cl | 2.955 |
| T12 | 0.356 |
| H-ht | 0.555 |
| Dili | 0.983 |
| Roa | 0.187 |
| Fdamdd | 0.075 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.017 |
| Bcf | 0.527 |
| Igc50 | 3.341 |
| Lc50 | 4.381 |
| Lc50dm | 4.618 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.301 |
| Nr-aromatase | 0.423 |
| Nr-er | 0.25 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.39 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.325 |
| Sr-p53 | 0.008 |
| Vol | 370.707 |
| Dense | 1.182 |
| Flex | 21 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.777 |
| Fsp3 | 1.96 |
| Mce-18 | 0.278 |
| Natural product-likeness | 42.261 |
| Alarm nmr | -2.033 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |