| General Information | |
|---|---|
| ZINC ID | ZINC000045336963 |
| Molecular Weight (Da) | 368 |
| SMILES | CCC(C)(C)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)c(C)cc1C |
| Molecular Formula | C18N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.552 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 2.73 |
| Activity (Ki) in nM | 758.578 |
| 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 | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.57198196 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.24 |
| Xlogp3 | 2.36 |
| Wlogp | 3.21 |
| Mlogp | 1.39 |
| Silicos-it log p | 2.53 |
| Consensus log p | 2.54 |
| Esol log s | -3.39 |
| Esol solubility (mg/ml) | 1.49E-01 |
| Esol solubility (mol/l) | 4.05E-04 |
| Esol class | Soluble |
| Ali log s | -3.77 |
| Ali solubility (mg/ml) | 6.31E-02 |
| Ali solubility (mol/l) | 1.71E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.85 |
| Silicos-it solubility (mg/ml) | 5.25E-03 |
| Silicos-it solubility (mol/l) | 1.43E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.87 |
| 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 | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.434 |
| Logd | 2.981 |
| Logp | 3.119 |
| F (20%) | 0.532 |
| F (30%) | 0.003 |
| Mdck | 3.04E-05 |
| Ppb | 0.9634 |
| Vdss | 0.795 |
| Fu | 0.0591 |
| Cyp1a2-inh | 0.085 |
| Cyp1a2-sub | 0.345 |
| Cyp2c19-inh | 0.412 |
| Cyp2c19-sub | 0.915 |
| Cl | 6.966 |
| T12 | 0.213 |
| H-ht | 0.371 |
| Dili | 0.979 |
| Roa | 0.306 |
| Fdamdd | 0.306 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.048 |
| Bcf | 0.549 |
| Igc50 | 2.415 |
| Lc50 | 3.439 |
| Lc50dm | 3.928 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.245 |
| Nr-aromatase | 0.811 |
| Nr-er | 0.225 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.688 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.512 |
| Sr-p53 | 0.011 |
| Vol | 367.889 |
| Dense | 1.001 |
| Flex | 15 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.867 |
| Fsp3 | 2.352 |
| Mce-18 | 0.611 |
| Natural product-likeness | 40.966 |
| Alarm nmr | -1.887 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Accepted |