| General Information | |
|---|---|
| ZINC ID | ZINC000040880409 |
| Molecular Weight (Da) | 404 |
| SMILES | CC(C)(C(=O)NCc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 |
| Molecular Formula | C17Cl2F1N1O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.261 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 4.33 |
| Activity (Ki) in nM | 1288.25 |
| 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 | 0.96694684 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.24 |
| Ilogp | 2.83 |
| Xlogp3 | 3.95 |
| Wlogp | 5.35 |
| Mlogp | 4.07 |
| Silicos-it log p | 4.33 |
| Consensus log p | 4.11 |
| Esol log s | -4.79 |
| Esol solubility (mg/ml) | 6.49E-03 |
| Esol solubility (mol/l) | 1.61E-05 |
| Esol class | Moderately |
| Ali log s | -5.15 |
| Ali solubility (mg/ml) | 2.83E-03 |
| Ali solubility (mol/l) | 7.01E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.5 |
| Silicos-it solubility (mg/ml) | 1.29E-05 |
| Silicos-it solubility (mol/l) | 3.18E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.96 |
| 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 | 2.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.323 |
| Logd | 3.249 |
| Logp | 3.663 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 3.07E-05 |
| Ppb | 0.983 |
| Vdss | 0.498 |
| Fu | 0.0203 |
| Cyp1a2-inh | 0.522 |
| Cyp1a2-sub | 0.888 |
| Cyp2c19-inh | 0.954 |
| Cyp2c19-sub | 0.858 |
| Cl | 2.731 |
| T12 | 0.054 |
| H-ht | 0.592 |
| Dili | 0.934 |
| Roa | 0.101 |
| Fdamdd | 0.595 |
| Skinsen | 0.059 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.012 |
| Bcf | 1.111 |
| Igc50 | 3.873 |
| Lc50 | 4.595 |
| Lc50dm | 5.917 |
| Nr-ar | 0.04 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.096 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.244 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.566 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.366 |
| Sr-p53 | 0.006 |
| Vol | 359.386 |
| Dense | 1.121 |
| Flex | 15 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.82 |
| Fsp3 | 2.173 |
| Mce-18 | 0.235 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.568 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |