| General Information | |
|---|---|
| ZINC ID | ZINC000040834121 |
| Molecular Weight (Da) | 451 |
| SMILES | CC(C)(C(=O)Nc1ccc(Cl)c(Br)c1)S(=O)(=O)c1ccc(Cl)cc1 |
| Molecular Formula | C16Br1Cl2N1O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.832 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 4.866 |
| Activity (Ki) in nM | 85.114 |
| Polar Surface Area (PSA) | 71.62 |
| 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 | 1.0428518 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.19 |
| Ilogp | 2.56 |
| Xlogp3 | 5.15 |
| Wlogp | 5.84 |
| Mlogp | 4.34 |
| Silicos-it log p | 4.19 |
| Consensus log p | 4.42 |
| Esol log s | -5.92 |
| Esol solubility (mg/ml) | 5.40E-04 |
| Esol solubility (mol/l) | 1.20E-06 |
| Esol class | Moderately |
| Ali log s | -6.4 |
| Ali solubility (mg/ml) | 1.80E-04 |
| Ali solubility (mol/l) | 3.99E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.62 |
| Silicos-it solubility (mg/ml) | 1.08E-05 |
| Silicos-it solubility (mol/l) | 2.39E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.4 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.969 |
| Logd | 3.302 |
| Logp | 4.571 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.29E-05 |
| Ppb | 0.9901 |
| Vdss | 0.428 |
| Fu | 0.0312 |
| Cyp1a2-inh | 0.628 |
| Cyp1a2-sub | 0.65 |
| Cyp2c19-inh | 0.946 |
| Cyp2c19-sub | 0.702 |
| Cl | 1.284 |
| T12 | 0.043 |
| H-ht | 0.381 |
| Dili | 0.978 |
| Roa | 0.104 |
| Fdamdd | 0.595 |
| Skinsen | 0.139 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.018 |
| Bcf | 1.389 |
| Igc50 | 4.356 |
| Lc50 | 5.142 |
| Lc50dm | 5.508 |
| Nr-ar | 0.302 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.856 |
| Nr-aromatase | 0.101 |
| Nr-er | 0.25 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.457 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.861 |
| Sr-p53 | 0.013 |
| Vol | 355.306 |
| Dense | 1.264 |
| Flex | 15 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.716 |
| Fsp3 | 2.236 |
| Mce-18 | 0.188 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.4 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |