| General Information | |
|---|---|
| ZINC ID | ZINC000001508397 |
| Molecular Weight (Da) | 376 |
| SMILES | Cc1ccc(C(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCC1 |
| Molecular Formula | C19F1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.663 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 3.341 |
| Activity (Ki) in nM | 1258.93 |
| Polar Surface Area (PSA) | 74.86 |
| 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 | 1.06093394 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.02 |
| Xlogp3 | 3.22 |
| Wlogp | 4.49 |
| Mlogp | 2.85 |
| Silicos-it log p | 2.92 |
| Consensus log p | 3.3 |
| Esol log s | -4.21 |
| Esol solubility (mg/ml) | 0.023 |
| Esol solubility (mol/l) | 0.0000611 |
| Esol class | Moderately |
| Ali log s | -4.46 |
| Ali solubility (mg/ml) | 0.0129 |
| Ali solubility (mol/l) | 0.0000343 |
| Ali class | Moderately |
| Silicos-it logsw | -6.17 |
| Silicos-it solubility (mg/ml) | 0.000253 |
| Silicos-it solubility (mol/l) | 0.00000067 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.31 |
| 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 | 2.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.521 |
| Logd | 3.548 |
| Logp | 4.108 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 97.85% |
| Vdss | 0.601 |
| Fu | 2.53% |
| Cyp1a2-inh | 0.489 |
| Cyp1a2-sub | 0.895 |
| Cyp2c19-inh | 0.847 |
| Cyp2c19-sub | 0.219 |
| Cl | 3.4 |
| T12 | 0.104 |
| H-ht | 0.732 |
| Dili | 0.975 |
| Roa | 0.213 |
| Fdamdd | 0.92 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.047 |
| Respiratory | 0.188 |
| Bcf | 1.058 |
| Igc50 | 4.405 |
| Lc50 | 5.181 |
| Lc50dm | 5.716 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.74 |
| Nr-aromatase | 0.864 |
| Nr-er | 0.264 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.295 |
| Sr-are | 0.669 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.052 |
| Vol | 365.996 |
| Dense | 1.028 |
| Flex | 0.238 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.887 |
| Synth | 1.869 |
| Fsp3 | 0.316 |
| Mce-18 | 45.6 |
| Natural product-likeness | -2.389 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |