| General Information | |
|---|---|
| ZINC ID | ZINC000220104286 |
| Molecular Weight (Da) | 449 |
| SMILES | O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1 |
| Molecular Formula | C20N4O4S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.546 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 2.698 |
| Activity (Ki) in nM | 33.884 |
| Polar Surface Area (PSA) | 136.3 |
| 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 | 0.99870514 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.45 |
| Ilogp | 2.36 |
| Xlogp3 | 1.69 |
| Wlogp | 2.58 |
| Mlogp | 1.35 |
| Silicos-it log p | 1.95 |
| Consensus log p | 1.99 |
| Esol log s | -3.56 |
| Esol solubility (mg/ml) | 1.23E-01 |
| Esol solubility (mol/l) | 2.75E-04 |
| Esol class | Soluble |
| Ali log s | -4.17 |
| Ali solubility (mg/ml) | 3.05E-02 |
| Ali solubility (mol/l) | 6.80E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.5 |
| Silicos-it solubility (mg/ml) | 1.41E-02 |
| Silicos-it solubility (mol/l) | 3.15E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.84 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.782 |
| Logd | 1.537 |
| Logp | 1.825 |
| F (20%) | 0.37 |
| F (30%) | 0.769 |
| Mdck | 2.00E-05 |
| Ppb | 0.5532 |
| Vdss | 0.67 |
| Fu | 0.4329 |
| Cyp1a2-inh | 0.302 |
| Cyp1a2-sub | 0.56 |
| Cyp2c19-inh | 0.39 |
| Cyp2c19-sub | 0.542 |
| Cl | 4.528 |
| T12 | 0.886 |
| H-ht | 0.98 |
| Dili | 0.981 |
| Roa | 0.55 |
| Fdamdd | 0.191 |
| Skinsen | 0.168 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.704 |
| Bcf | 0.245 |
| Igc50 | 2.233 |
| Lc50 | 2.961 |
| Lc50dm | 4.415 |
| Nr-ar | 0.042 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.024 |
| Nr-aromatase | 0.072 |
| Nr-er | 0.202 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.6 |
| Sr-are | 0.822 |
| Sr-atad5 | 0.079 |
| Sr-hse | 0.037 |
| Sr-mmp | 0.238 |
| Sr-p53 | 0.68 |
| Vol | 417.961 |
| Dense | 1.072 |
| Flex | 28 |
| Nstereo | 0.179 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.758 |
| Fsp3 | 3.532 |
| Mce-18 | 0.45 |
| Natural product-likeness | 83.276 |
| Alarm nmr | -1.613 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |