| General Information | |
|---|---|
| ZINC ID | ZINC000012678692 |
| Molecular Weight (Da) | 395 |
| SMILES | Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C18Cl1N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.185 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 2.57 |
| Activity (Ki) in nM | 120.226 |
| 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 | 1.00741434 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.04 |
| Xlogp3 | 2.52 |
| Wlogp | 3.43 |
| Mlogp | 1.92 |
| Silicos-it log p | 2.51 |
| Consensus log p | 2.68 |
| Esol log s | -3.89 |
| Esol solubility (mg/ml) | 0.0512 |
| Esol solubility (mol/l) | 0.00013 |
| Esol class | Soluble |
| Ali log s | -3.93 |
| Ali solubility (mg/ml) | 0.0462 |
| Ali solubility (mol/l) | 0.000117 |
| Ali class | Soluble |
| Silicos-it logsw | -5.96 |
| Silicos-it solubility (mg/ml) | 0.000438 |
| Silicos-it solubility (mol/l) | 0.00000111 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.92 |
| 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 | -5.065 |
| Logd | 3.223 |
| Logp | 3.5 |
| F (20%) | 0.003 |
| F (30%) | 0.009 |
| Mdck | 2.53E-05 |
| Ppb | 0.9823 |
| Vdss | 0.59 |
| Fu | 0.0194 |
| Cyp1a2-inh | 0.419 |
| Cyp1a2-sub | 0.257 |
| Cyp2c19-inh | 0.872 |
| Cyp2c19-sub | 0.298 |
| Cl | 5.449 |
| T12 | 0.188 |
| H-ht | 0.495 |
| Dili | 0.986 |
| Roa | 0.204 |
| Fdamdd | 0.281 |
| Skinsen | 0.065 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.023 |
| Bcf | 0.775 |
| Igc50 | 3.688 |
| Lc50 | 4.69 |
| Lc50dm | 4.328 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.79 |
| Nr-aromatase | 0.874 |
| Nr-er | 0.361 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.06 |
| Sr-are | 0.69 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.856 |
| Sr-p53 | 0.214 |
| Vol | 366.634 |
| Dense | 1.075 |
| Flex | 0.238 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.865 |
| Synth | 1.937 |
| Fsp3 | 0.278 |
| Mce-18 | 44.609 |
| Natural product-likeness | -2.444 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |