| General Information | |
|---|---|
| ZINC ID | ZINC000095563699 |
| Molecular Weight (Da) | 415 |
| SMILES | CC(C)c1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2 |
| Molecular Formula | C22N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.857 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 2.844 |
| Activity (Ki) in nM | 34.674 |
| Polar Surface Area (PSA) | 96.11 |
| 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 | 0.95935326 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.45 |
| Xlogp3 | 3.26 |
| Wlogp | 2.95 |
| Mlogp | 2.03 |
| Silicos-it log p | 4.94 |
| Consensus log p | 3.33 |
| Esol log s | -4.35 |
| Esol solubility (mg/ml) | 0.0186 |
| Esol solubility (mol/l) | 0.0000448 |
| Esol class | Moderately |
| Ali log s | -4.95 |
| Ali solubility (mg/ml) | 0.00463 |
| Ali solubility (mol/l) | 0.0000112 |
| Ali class | Moderately |
| Silicos-it logsw | -5.62 |
| Silicos-it solubility (mg/ml) | 0.000992 |
| Silicos-it solubility (mol/l) | 0.00000239 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.51 |
| 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 | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.417 |
| Logd | 3.182 |
| Logp | 3.188 |
| F (20%) | 0.027 |
| F (30%) | 0.065 |
| Mdck | 3.48E-05 |
| Ppb | 0.9691 |
| Vdss | 1.032 |
| Fu | 0.029 |
| Cyp1a2-inh | 0.445 |
| Cyp1a2-sub | 0.434 |
| Cyp2c19-inh | 0.787 |
| Cyp2c19-sub | 0.718 |
| Cl | 3.241 |
| T12 | 0.087 |
| H-ht | 0.957 |
| Dili | 0.949 |
| Roa | 0.855 |
| Fdamdd | 0.018 |
| Skinsen | 0.199 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.046 |
| Bcf | 0.928 |
| Igc50 | 2.747 |
| Lc50 | 3.357 |
| Lc50dm | 3.94 |
| Nr-ar | 0.05 |
| Nr-ar-lbd | 0.535 |
| Nr-ahr | 0.919 |
| Nr-aromatase | 0.829 |
| Nr-er | 0.532 |
| Nr-er-lbd | 0.672 |
| Nr-ppar-gamma | 0.955 |
| Sr-are | 0.403 |
| Sr-atad5 | 0.04 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.405 |
| Sr-p53 | 0.279 |
| Vol | 412.051 |
| Dense | 1.005 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.829 |
| Synth | 2.536 |
| Fsp3 | 0.455 |
| Mce-18 | 53.625 |
| Natural product-likeness | -1.641 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |