| General Information | |
|---|---|
| ZINC ID | ZINC000045337002 |
| Molecular Weight (Da) | 383 |
| SMILES | CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCC[C@@H]2CO)c1 |
| Molecular Formula | C19N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.98 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 2.993 |
| Activity (Ki) in nM | 42.658 |
| Polar Surface Area (PSA) | 95.09 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.72164261 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.63 |
| Ilogp | 2.94 |
| Xlogp3 | 2.6 |
| Wlogp | 3.33 |
| Mlogp | 1.62 |
| Silicos-it log p | 2.43 |
| Consensus log p | 2.58 |
| Esol log s | -3.56 |
| Esol solubility (mg/ml) | 1.06E-01 |
| Esol solubility (mol/l) | 2.76E-04 |
| Esol class | Soluble |
| Ali log s | -4.25 |
| Ali solubility (mg/ml) | 2.17E-02 |
| Ali solubility (mol/l) | 5.67E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.69 |
| Silicos-it solubility (mg/ml) | 7.74E-03 |
| Silicos-it solubility (mol/l) | 2.02E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.79 |
| 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 | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.914 |
| Logd | 3.313 |
| Logp | 3.588 |
| F (20%) | 0.226 |
| F (30%) | 0.015 |
| Mdck | 1.36E-05 |
| Ppb | 0.9791 |
| Vdss | 0.786 |
| Fu | 0.0438 |
| Cyp1a2-inh | 0.084 |
| Cyp1a2-sub | 0.545 |
| Cyp2c19-inh | 0.295 |
| Cyp2c19-sub | 0.918 |
| Cl | 4.043 |
| T12 | 0.171 |
| H-ht | 0.427 |
| Dili | 0.976 |
| Roa | 0.041 |
| Fdamdd | 0.926 |
| Skinsen | 0.123 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.451 |
| Bcf | 0.582 |
| Igc50 | 3.125 |
| Lc50 | 3.386 |
| Lc50dm | 4.068 |
| Nr-ar | 0.056 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.273 |
| Nr-aromatase | 0.724 |
| Nr-er | 0.225 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.694 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.734 |
| Sr-p53 | 0.015 |
| Vol | 385.185 |
| Dense | 0.992 |
| Flex | 14 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.792 |
| Fsp3 | 2.962 |
| Mce-18 | 0.632 |
| Natural product-likeness | 61.903 |
| Alarm nmr | -1.345 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Accepted |