| General Information | |
|---|---|
| ZINC ID | ZINC000040900131 |
| Molecular Weight (Da) | 381 |
| SMILES | Cc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C19N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.958 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 2.619 |
| Activity (Ki) in nM | 14.125 |
| 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 | 0.85629117 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.12 |
| Xlogp3 | 2.76 |
| Wlogp | 3.29 |
| Mlogp | 1.62 |
| Silicos-it log p | 2.07 |
| Consensus log p | 2.57 |
| Esol log s | -3.78 |
| Esol solubility (mg/ml) | 0.0633 |
| Esol solubility (mol/l) | 0.000166 |
| Esol class | Soluble |
| Ali log s | -4.18 |
| Ali solubility (mg/ml) | 0.0251 |
| Ali solubility (mol/l) | 0.0000659 |
| Ali class | Moderately |
| Silicos-it logsw | -4.43 |
| Silicos-it solubility (mg/ml) | 0.0142 |
| Silicos-it solubility (mol/l) | 0.0000374 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.66 |
| 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 | 3.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.115 |
| Logd | 3.352 |
| Logp | 3.484 |
| F (20%) | 0.243 |
| F (30%) | 0.007 |
| Mdck | 2.98E-05 |
| Ppb | 0.9733 |
| Vdss | 0.777 |
| Fu | 0.0397 |
| Cyp1a2-inh | 0.198 |
| Cyp1a2-sub | 0.541 |
| Cyp2c19-inh | 0.787 |
| Cyp2c19-sub | 0.855 |
| Cl | 9.254 |
| T12 | 0.145 |
| H-ht | 0.507 |
| Dili | 0.975 |
| Roa | 0.229 |
| Fdamdd | 0.195 |
| Skinsen | 0.087 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.154 |
| Bcf | 0.666 |
| Igc50 | 3.111 |
| Lc50 | 3.893 |
| Lc50dm | 4.107 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.55 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.305 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.743 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.033 |
| Sr-mmp | 0.809 |
| Sr-p53 | 0.036 |
| Vol | 376.628 |
| Dense | 1.009 |
| Flex | 0.238 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.871 |
| Synth | 2.907 |
| Fsp3 | 0.632 |
| Mce-18 | 69.258 |
| Natural product-likeness | -1.806 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |